(20R)-25-methoxy-dammarane-20-ol-3beta,12beta-diyl-4'-chlorocinnamate

ID: ALA4553693

PubChem CID: 155510366

Max Phase: Preclinical

Molecular Formula: C49H66Cl2O6

Molecular Weight: 821.97

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](OC(=O)/C=C/c1ccc(Cl)cc1)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)/C=C/c4ccc(Cl)cc4)C(C)(C)[C@@H]3CC[C@]12C

Standard InChI: InChI=1S/C49H66Cl2O6/c1-44(2,55-9)26-10-27-49(8,54)36-23-29-48(7)43(36)37(56-41(52)21-15-32-11-17-34(50)18-12-32)31-39-46(5)28-25-40(45(3,4)38(46)24-30-47(39,48)6)57-42(53)22-16-33-13-19-35(51)20-14-33/h11-22,36-40,43,54H,10,23-31H2,1-9H3/b21-15+,22-16+/t36-,37+,38-,39+,40-,43-,46-,47+,48+,49+/m0/s1

Standard InChI Key: MQDRPGFCZYDIFG-ZOGIYFMWSA-N

Molfile:

 
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M  END

Associated Targets(Human)

BGC-823 (3035 Activities)

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

MCF7 (126967 Activities)

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

PC-3 (62116 Activities)

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

DU-145 (51482 Activities)

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

HepG2 (196354 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: 821.97	Molecular Weight (Monoisotopic): 820.4236	AlogP: 12.18	#Rotatable Bonds: 12
Polar Surface Area: 82.06	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 12.39	CX LogD: 12.39
Aromatic Rings: 2	Heavy Atoms: 57	QED Weighted: 0.17	Np Likeness Score: 1.72

(20R)-25-methoxy-dammarane-20-ol-3beta,12beta-diyl-4'-chlorocinnamate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source