ID: ALA3426524

Max Phase: Preclinical

Molecular Formula: C20H32O

Molecular Weight: 288.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1[C@@H]2CC[C@H]3[C@]4(C)CCCC(C)(C)[C@H]4CC[C@]3(C2)[C@@H]1O

Standard InChI:  InChI=1S/C20H32O/c1-13-14-6-7-16-19(4)10-5-9-18(2,3)15(19)8-11-20(16,12-14)17(13)21/h14-17,21H,1,5-12H2,2-4H3/t14-,15-,16+,17-,19-,20-/m1/s1

Standard InChI Key:  TTZNRSPWNBMTAF-WGEZERDCSA-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: 288.48

Molecular Weight (Monoisotopic): 288.2453

AlogP: 4.95

#Rotatable Bonds: 0

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.63

Np Likeness Score: 3.47

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