Methyl 2alpha,3beta,6beta,23-tetrahydroxyurs-12-en-28-oate

ID: ALA4539000

PubChem CID: 155544588

Max Phase: Preclinical

Molecular Formula: C31H50O6

Molecular Weight: 518.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4[C@H](O)C[C@@]3(C)[C@]1(C)CC2

Standard InChI:  InChI=1S/C31H50O6/c1-17-10-11-31(26(36)37-7)13-12-29(5)19(23(31)18(17)2)8-9-22-27(3)14-21(34)25(35)28(4,16-32)24(27)20(33)15-30(22,29)6/h8,17-18,20-25,32-35H,9-16H2,1-7H3/t17-,18+,20-,21-,22-,23+,24-,25+,27-,28+,29-,30-,31+/m1/s1

Standard InChI Key:  JJBIGHMCXFFZPR-KRTIEHRESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4539000

   ---

Molecule Features

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: 518.74

Molecular Weight (Monoisotopic): 518.3607

AlogP: 4.09

#Rotatable Bonds: 2

Polar Surface Area: 107.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.53

CX Basic pKa: ┄

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: 3.23

References

1. Valdeira ASC, Darvishi E, Woldemichael GM, Beutler JA, Gustafson KR, Salvador JAR..  (2019)  Madecassic Acid Derivatives as Potential Anticancer Agents: Synthesis and Cytotoxic Evaluation.,  82  (8): [PMID:31343174] [10.1021/acs.jnatprod.8b00864]

Source

Source(1):

• Scientific Literature