Anti-infection - ≥98% , CAS No.76-78-8

CAS: 76-78-8 Cat. No.: Q347093 Molecular Weight: 388.45 EC Number: 200-985-9 PubChem CID: 65571

GRADE & PURITY ≥98%

Synonyms

AKOS032948714 | QP1YAK6QGK | C08778 | E88800 | (3AS,6aR,7aS,8S,11aS,11bS,11cS)-1,3a,4,5,6a,7,7a,8,11,11a,11b,11c-dodecahydro-2,10-dimethoxy-3,8,11a,11c-tetramethyldibenzo(de,g)chromene-1,5,11-trione | LMPR0106110002 | QUASSIN [INCI] | QUASSIN [MI] | NSC 3

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Nissin (Nigakilactone D) is a bioactive triterpenoid extracted from the stem bark of Nissin amara. Massin inhibits P. falciparum with an IC50 of 0.15 μ M. Quasin has reversible fertility avoidance ability, anti estrogen and anti malaria activity.

Specifications

Synonyms

AKOS032948714 | QP1YAK6QGK | C08778 | E88800 | (3AS, 6aR, 7aS, 8S, 11aS, 11bS, 11cS)-1, 3a, 4, 5, 6a, 7, 7a, 8, 11, 11a, 11b, 11c-dodecahydro-2, 10-dimethoxy-3, 8, 11a, 11c-tetramethyldibenzo(de, g)chromene-1, 5, 11-trione | LMPR0106110002 | QUASSIN [INCI] | QUASSIN [MI] | NSC 3

Specifications & Purity

≥98%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC
• IUPAC Name: (1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
• InChIKey: IOSXSVZRTUWBHC-LBTVDEKVSA-N
• INCHI: 1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1
• Isomeric SMILES: C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)C)OC
• PubChem CID: 65571
• Molecular Weight: 388.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Terpene lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Quassinoids
• Alternative Parents: Triterpenoids Naphthopyrans Naphthalenes Delta valerolactones Cyclohexenones Pyrans Oxanes Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Polycyclic triterpenoid - Triterpenoid - C-20 quassinoid skeleton - Quassinoid - Naphthopyran - Naphthalene - Delta valerolactone - Delta_valerolactone - Cyclohexenone - Oxane - Pyran - Lactone - Ketone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring.
• External Descriptors: Nortriterpenoids

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

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

JUN Tchem Proto-oncogene c-JUN (434 Activities)

Discover Target: JUN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SH-SY5Y (11521 Activities)

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KB (17409 Activities)

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HeLa (62764 Activities)

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Associated Targets(non-human)

Entamoeba histolytica (2676 Activities)

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Plasmodium falciparum (966862 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCHE Cholinesterase (8742 Activities)

Discover Target: BCHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Melt Point(°C): 191-196° C
• Molecular Weight: 388.500 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 388.189 Da
• Monoisotopic Mass: 388.189 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 838.000
• 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