ID: ALA4073175

Max Phase: Preclinical

Molecular Formula: C30H48O4

Molecular Weight: 472.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=C\CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C)C(=O)O

Standard InChI:  InChI=1S/C30H48O4/c1-19(25(32)33)9-8-15-30(7,34)21-12-17-28(5)20(21)10-11-23-27(4)16-14-24(31)26(2,3)22(27)13-18-29(23,28)6/h9,20-23,34H,8,10-18H2,1-7H3,(H,32,33)/b19-9+/t20-,21+,22+,23-,27+,28-,29-,30+/m1/s1

Standard InChI Key:  ZMEFMCJNMIYDNR-MEZLXJKYSA-N

Molecule Features

Natural Product: No

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: 472.71

Molecular Weight (Monoisotopic): 472.3553

AlogP: 6.80

#Rotatable Bonds: 5

Polar Surface Area: 74.60

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.39

CX Basic pKa:

CX LogP: 6.60

CX LogD: 3.70

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: 3.05

References

1. Nguyen TT, Truong BN, Doan Thi Mai H, Litaudon M, Nguyen VH, Do Thi T, Chau VM, Pham VC..  (2017)  Cytotoxic dammarane-type triterpenoids from the leaves of Viburnum sambucinum.,  27  (8): [PMID:28318944] [10.1016/j.bmcl.2017.03.014]

Source

Source(1):

• Scientific Literature