ID: ALA2373791

Max Phase: Preclinical

Molecular Formula: C21H30O4

Molecular Weight: 346.47

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H30O4/c1-13-16(22)20-10-6-14-18(2,15(20)7-11-21(13,24)12-20)8-5-9-19(14,3)17(23)25-4/h14-15,24H,1,5-12H2,2-4H3/t14-,15-,18+,19+,20+,21-/m0/s1

Standard InChI Key:  CAZYNLSCRWNLPJ-MJSFPTQISA-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: 346.47

Molecular Weight (Monoisotopic): 346.2144

AlogP: 3.42

#Rotatable Bonds: 1

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.97

CX Basic pKa:

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.58

Np Likeness Score: 2.72

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays