ID: ALA2391699

Max Phase: Preclinical

Molecular Formula: C22H34O5

Molecular Weight: 378.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@@H]1C[C@@H](C)[C@]2(CC[C@]3(COC(=O)C3)O2)[C@@]2(C)CCCC(C)(C)[C@H]12

Standard InChI:  InChI=1S/C22H34O5/c1-14-11-16(26-15(2)23)18-19(3,4)7-6-8-20(18,5)22(14)10-9-21(27-22)12-17(24)25-13-21/h14,16,18H,6-13H2,1-5H3/t14-,16-,18+,20+,21+,22-/m1/s1

Standard InChI Key:  VMSPIYCFMMEMSY-HREPXLEDSA-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: 378.51

Molecular Weight (Monoisotopic): 378.2406

AlogP: 4.03

#Rotatable Bonds: 1

Polar Surface Area: 61.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: 3.31

References

1. 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