ID: ALA3426526

Max Phase: Preclinical

Molecular Formula: C20H30O4

Molecular Weight: 334.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O)C3

Standard InChI:  InChI=1S/C20H30O4/c1-12-15(21)19-9-5-13-17(2,7-4-8-18(13,3)16(22)23)14(19)6-10-20(12,24)11-19/h13-15,21,24H,1,4-11H2,2-3H3,(H,22,23)/t13-,14-,15?,17+,18+,19+,20-/m0/s1

Standard InChI Key:  MUUCXUURBKGVOZ-WIQRNHHTSA-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: 334.46

Molecular Weight (Monoisotopic): 334.2144

AlogP: 3.13

#Rotatable Bonds: 1

Polar Surface Area: 77.76

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.58

CX Basic pKa:

CX LogP: 2.57

CX LogD: -0.17

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: 3.13

References

1. Lin Z, Guo Y, Gao Y, Wang S, Wang X, Xie Z, Niu H, Chang W, Liu L, Yuan H, Lou H..  (2015)  ent-Kaurane Diterpenoids from Chinese Liverworts and Their Antitumor Activities through Michael Addition As Detected in Situ by a Fluorescence Probe.,  58  (9): [PMID:25856683] [10.1021/acs.jmedchem.5b00208]

Source

Source(1):

• Scientific Literature