ID: ALA4447329

Max Phase: Preclinical

Molecular Formula: C20H30O4

Molecular Weight: 334.46

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=CC(=O)O[C@@H]1C[C@@H]1[C@@H](C)C(=O)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]12C

Standard InChI:  InChI=1S/C20H30O4/c1-11-8-18(23)24-15(11)9-13-12(2)14(21)10-16-19(3,4)17(22)6-7-20(13,16)5/h8,12-13,15-17,22H,6-7,9-10H2,1-5H3/t12-,13-,15-,16-,17-,20+/m1/s1

Standard InChI Key:  DGVPZQBBQYONCU-PVYJTOEFSA-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: 334.46

Molecular Weight (Monoisotopic): 334.2144

AlogP: 3.28

#Rotatable Bonds: 2

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.49

CX Basic pKa:

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: 2.80

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