Oleanonic acid - ≥98% , CAS No.17990-42-0

CAS: 17990-42-0 Cat. No.: O305225 Peso molecular: 454.68

GRADE & PURITY ≥98%

Synonyms

BDBM50346613 | F16163 | oleanonic acid | s9505 | Oleanonic?Acid | Oleoside 11-methylester | Q-100212 | AKOS032948921 | SCHEMBL246220 | 3-oxo-olean-12-en-28-oic acid | 3-Oxoolean-12-en-28-oic Acid | 3-Oxo-olean-12-en28-saure | (4aS,6aR,6aS,6bR,8aR,12aR,14b

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Oleanonic acid (3-Oxooleanolic acid) is a triterpenoid, inhibits infection by HIV-1 in in vitro infected PBMC, naturally infected PBMC and monocyte/macrophages with EC50 of 22.7 mM, 24.6 mM and 57.4 mM, respectively.

Specifications

Sinónimos

BDBM50346613 | F16163 | oleanonic acid | s9505 | Oleanonic?Acid | Oleoside 11-methylester | Q-100212 | AKOS032948921 | SCHEMBL246220 | 3-oxo-olean-12-en-28-oic acid | 3-Oxoolean-12-en-28-oic Acid | 3-Oxo-olean-12-en28-saure | (4aS, 6aR, 6aS, 6bR, 8aR, 12aR, 14b

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504767057
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767057
• Sonrisas canónicas: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C(=O)O)C
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• InChIKey: FMIMFCRXYXVFTA-FUAOEXFOSA-N
• INCHI: 1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,27-,28+,29+,30-/m0/s1
• Isómeros SMILES: C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C
• Peso molecular: 454.68
• Reaxy-Rn: 2955700
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2955700&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Cyclic ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Cyclic ketone - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

F3 Tclin Tissue factor (1 Activities)

Discover Target: F3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PTPN2 Tchem T-cell protein-tyrosine phosphatase (1317 Activities)

Discover Target: PTPN2

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Homo sapiens (32628 Activities)

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CCRF-CEM (65223 Activities)

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K562 (73714 Activities)

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MCF7 (126967 Activities)

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MRC5 (9203 Activities)

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SK-MEL (619 Activities)

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U2OS (164939 Activities)

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A549 (127892 Activities)

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BJ (6930 Activities)

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H9 (1832 Activities)

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HCT-116 (91556 Activities)

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HepG2 (196354 Activities)

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MDA-MB-231 (73002 Activities)

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Ca9-22 (362 Activities)

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L02 (4864 Activities)

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Objetivos asociados (no humanos)

Coagulation factor III (5 Activities)

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Nos2 Nitric oxide synthase, inducible (3573 Activities)

Discover Target: Nos2

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Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

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Helicobacter pylori (3113 Activities)

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Mycobacterium tuberculosis (203094 Activities)

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Mus musculus (284745 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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Hepatitis C virus (23859 Activities)

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J774.A1 (2436 Activities)

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RAW264.7 (28094 Activities)

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PYGM Glycogen phosphorylase, muscle form (1331 Activities)

Discover Target: PYGM

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO : 100 mg/mL；H2O : < 0.1 mg/mL (insoluble)
• Peso molecular: 454.700 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 454.345 Da
• Monoisotopic Mass: 454.345 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 927.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Rongkun Zhu, Mushen Lai, Mingfang Zhu, Huanru Liang, Qing Zhou, Rui Li, Wenhao Zhang, Hongqing Ye.  (2020)  A functional ratio fluorescence sensor platform based on the graphene/Mn-ZnS quantum dots loaded with molecularly imprinted polymer for selective and visual detection sinapic acid.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:32882656] [10.1016/j.saa.2020.118845]