ID: ALA4209647

Max Phase: Preclinical

Molecular Formula: C20H30O2

Molecular Weight: 302.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C[C@@]1(C)CC(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)[C@H]1O

Standard InChI:  InChI=1S/C20H30O2/c1-6-19(4)12-14(21)16-13(17(19)22)8-9-15-18(2,3)10-7-11-20(15,16)5/h6,15,17,22H,1,7-12H2,2-5H3/t15-,17+,19-,20-/m0/s1

Standard InChI Key:  KAMYJAIOJODGLO-RKOGWWSCSA-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: 302.46

Molecular Weight (Monoisotopic): 302.2246

AlogP: 4.44

#Rotatable Bonds: 1

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: 2.78

References

1. Zhang PL, Han Y, Zhang LT, Wang XL, Shen T, Ren D, Lou H, Wang XN..  (2017)  Botrysphones A-C and Botrysphins A-F, Triketides and Diterpenoids from the Fungus Botrysphaeria laricina.,  80  (6): [PMID:28609099] [10.1021/acs.jnatprod.6b01196]

Source

Source(1):

• Scientific Literature