ID: ALA4568648

Max Phase: Preclinical

Molecular Formula: C22H32O5

Molecular Weight: 376.49

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1[C@@H](OC(C)=O)C[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1C[C@H]1OC(=O)C=C1C

Standard InChI:  InChI=1S/C22H32O5/c1-12-9-20(25)27-16(12)10-15-13(2)17(26-14(3)23)11-18-21(4,5)19(24)7-8-22(15,18)6/h9,15-19,24H,2,7-8,10-11H2,1,3-6H3/t15-,16-,17+,18-,19+,22+/m1/s1

Standard InChI Key:  CKZQSHOVTAVRHG-LBCLVRHKSA-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: 376.49

Molecular Weight (Monoisotopic): 376.2250

AlogP: 3.56

#Rotatable Bonds: 3

Polar Surface Area: 72.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.38

CX Basic pKa:

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: 3.40

References

1. Castillo QA, Triana J, Eiroa JL, Calcul L, Rivera E, Wojtas L, Padrón JM, Padrón JM, Boberieth L, Keramane M, Abel-Santos E, Báez LA, Germosén EA..  (2016)  ent-Labdane Diterpenoids from the Aerial Parts of Eupatorium obtusissmum.,  79  (4): [PMID:27023255] [10.1021/acs.jnatprod.5b00954]

Source

Source(1):

• Scientific Literature