ID: ALA2089024

Max Phase: Preclinical

Molecular Formula: C31H50O5

Molecular Weight: 502.74

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C31H50O5/c1-18-11-14-31(25(34)36-8)16-15-28(5)19(23(31)30(18,7)35)9-10-22-27(4)17-20(32)24(33)26(2,3)21(27)12-13-29(22,28)6/h9,18,20-24,32-33,35H,10-17H2,1-8H3/t18-,20+,21+,22-,23-,24+,27+,28-,29-,30-,31+/m1/s1

Standard InChI Key:  RQWXHGLRDYGNGZ-BNLBJZRMSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 502.74

Molecular Weight (Monoisotopic): 502.3658

AlogP: 5.26

#Rotatable Bonds: 1

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.57

CX Basic pKa:

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: 3.26

References

1. Csuk R, Siewert B, Dressel C, Schäfer R..  (2012)  Tormentic acid derivatives: synthesis and apoptotic activity.,  56  [PMID:22995818] [10.1016/j.ejmech.2012.08.032]

Source

Source(1):

• Scientific Literature