ID: ALA5086777

Max Phase: Preclinical

Molecular Formula: C20H28O3

Molecular Weight: 316.44

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=C2CC[C@@]3(C)CC/C(C)=C/C(=O)C[C@@H](C)C[C@@H](OC1=O)[C@H]23

Standard InChI:  InChI=1S/C20H28O3/c1-12-5-7-20(4)8-6-16-14(3)19(22)23-17(18(16)20)11-13(2)10-15(21)9-12/h9,13,17-18H,5-8,10-11H2,1-4H3/b12-9+/t13-,17-,18+,20-/m1/s1

Standard InChI Key:  LVOOBOPNPZHQFG-XOAKHAMSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 316.44

Molecular Weight (Monoisotopic): 316.2038

AlogP: 4.37

#Rotatable Bonds: 0

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.62

Np Likeness Score: 2.82

References

1. Han X, Luo X, Xue L, van Ofwegen L, Zhang W, Liu K, Zhang Y, Tang X, Li P, Li G..  (2022)  Dolabellane Diterpenes and Elemane Alkaloids from the Soft Coral Clavularia inflata Collected in the South China Sea.,  85  (1.0): [PMID:35018782] [10.1021/acs.jnatprod.1c01103]

Source

Source(1):

• Scientific Literature