ID: ALA1079033

Max Phase: Preclinical

Molecular Formula: C20H32O4

Molecular Weight: 336.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1C[C@@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCC1=CC(=O)OC1

Standard InChI:  InChI=1S/C20H32O4/c1-13-10-15(21)17-18(2,3)7-5-8-19(17,4)20(13,23)9-6-14-11-16(22)24-12-14/h11,13,15,17,21,23H,5-10,12H2,1-4H3/t13-,15-,17+,19+,20-/m1/s1

Standard InChI Key:  DCNLUKIGAMIKOK-YJLWDSPXSA-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: 336.47

Molecular Weight (Monoisotopic): 336.2301

AlogP: 3.21

#Rotatable Bonds: 3

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.44

CX Basic pKa:

CX LogP: 3.05

CX LogD: 2.77

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: 3.63

References

1. Rigano D, Aviello G, Bruno M, Formisano C, Rosselli S, Capasso R, Senatore F, Izzo AA, Borrelli F..  (2009)  Antispasmodic effects and structure-activity relationships of labdane diterpenoids from Marrubium globosum ssp. libanoticum.,  72  (8): [PMID:19650652] [10.1021/np9002756]

2. Zheng CJ, Zhu JY, Yu W, Ma XQ, Rahman K, Qin LP..  (2013)  Labdane-type diterpenoids from the fruits of Vitex trifolia.,  76  (2): [PMID:23327905] [10.1021/np300679x]

Source

Source(1):

• Scientific Literature