Rotundine - analytical standard, ≥98%(HPLC) , CAS No.10097-84-4

CAS: 10097-84-4 Cat. No.: R109810 Formula: C₂₁H₂₅NO₄ Peso molecolare: 355.427 PubChem CID: 5417

GRADE & PURITY Analytical standard, ≥98%(HPLC)

Synonyms

tetrahydropalmatine|2934-97-6|Rotundine|10097-84-4|DL-Tetrahydropalmatine|ROTUNDINUM|corydalis B|Hyndarin|Tetrahydropalmatine, (+/-)-|CHEMBL187892|78F8583LNQ|2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline|2,3,9,10-Tetrameth

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Sinonimi

tetrahydropalmatine | 2934-97-6 | Rotundine | 10097-84-4 | DL-Tetrahydropalmatine | ROTUNDINUM | corydalis B | Hyndarin | Tetrahydropalmatine, (+/-)- | CHEMBL187892 | 78F8583LNQ | 2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline | 2,3,9,10-Tetrameth

Specifiche e purezza

analytical standard, ≥98%(HPLC)

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Protected from light

Spedito in

Wet ice

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Grado

Standard analitico

Purezza

≥98%(HPLC)

Nomi e identificatori

Pubchem Sid

528771573

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528771573

Sorrisi canonici

COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC

IUPAC Name

2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

InChIKey

AEQDJSLRWYMAQI-UHFFFAOYSA-N

INCHI

1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3

Isomeri SMILES

COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC

PubChem CID

5417

Peso molecolare

355.427

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Classe Protoberberine alkaloids and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Protoberberine alkaloids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Protoberberine alkaloids and derivatives
• Alternative Parents: Tetrahydroisoquinolines Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Protoberberine skeleton - Tetrahydroprotoberberine skeleton - Tetrahydroisoquinoline - Anisole - Alkyl aryl ether - Aralkylamine - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Ether - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as protoberberine alkaloids and derivatives. These are alkaloids with a structure based on a protoberberine moiety, which consists of a 5,6-dihydrodibenzene moiety fused to a quinolizinium and forming 5,6-Dihydrodibenzo(a,g)quinolizinium skeleton.
• External Descriptors: a small molecule

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

Obiettivi associati (umani)

F3 Tclin Tissue factor (1 Activities)

Discover Target: F3

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SIGMAR1 Tclin Sigma non-opioid intracellular receptor 1 (1 Activities)

Discover Target: SIGMAR1

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Obiettivi associati (non umani)

Coagulation factor III (5 Activities)

Explore this target

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

Sigmar1 Sigma opioid receptor (160 Activities)

Discover Target: Sigmar1

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Sensibilità: Light sensitive.
• Punto di fusione (°C): 141-144°C
• Peso molecolare: 355.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 355.178 Da
• Monoisotopic Mass: 355.178 Da
• Topological Polar Surface Area: 40.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 475.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1