Voatriafricanine B

ID: ALA4876018

PubChem CID: 164627016

Max Phase: Preclinical

Molecular Formula: C63H70N6O9

Molecular Weight: 1055.29

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C/C=C1\CN(C)C2C(C(=O)OC)C23Cc2c([nH]c4ccccc24)[C@H](c2cc(O)c4c(c2)C25CCN6CC[C@@H]7OCCC7(C62)[C@H]2C[C@@H]6[C@H](N7CCC89C(=C(C(=O)OC)CC%10(CCO[C@@H]6%10)C78)Nc6c(OC)cccc69)N4[C@@]25O)CC13

Standard InChI: InChI=1S/C63H70N6O9/c1-6-31-30-66(2)51-46(55(72)76-5)61(51)29-36-33-10-7-8-12-41(33)64-47(36)34(26-39(31)61)32-24-40-49(42(70)25-32)69-53-35(27-44-60-18-23-77-45(60)14-19-67-20-16-62(40,57(60)67)63(44,69)73)52-58(17-22-78-52)28-37(54(71)75-4)50-59(15-21-68(53)56(58)59)38-11-9-13-43(74-3)48(38)65-50/h6-13,24-25,34-35,39,44-46,51-53,56-57,64-65,70,73H,14-23,26-30H2,1-5H3/b31-6+/t34-,35-,39?,44+,45-,46?,51?,52-,53+,56?,57?,58?,59?,60?,61?,62?,63+/m0/s1

Standard InChI Key: RKTUPOKOQWBWCC-IZLXIUTJSA-N

Molfile:

 
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M  END

Associated Targets(non-human)

Mycolicibacterium smegmatis (8003 Activities)

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

Mycobacterium tuberculosis (203094 Activities)

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

Staphylococcus aureus (210822 Activities)

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

Pseudomonas aeruginosa (123386 Activities)

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

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1055.29	Molecular Weight (Monoisotopic): 1054.5204	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Fouotsa H, Le Pogam P, Mkounga P, Lannang AM, Bernadat G, Vanheuverzwijn J, Zhou Z, Leblanc K, Rharrabti S, Nkengfack AE, Gallard JF, Fontaine V, Meyer F, Poupon E, Beniddir MA.. (2021) Voatriafricanines A and B, Trimeric Vobasine-Aspidosperma-Aspidosperma Alkaloids from Voacanga africana., 84 (10.0): [PMID:34569237] [10.1021/acs.jnatprod.1c00812]

Voatriafricanine B

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source