ID: ALA3594192

Max Phase: Preclinical

Molecular Formula: C12H14O3

Molecular Weight: 206.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@H]2C[C@H](C)C(C=O)=CC[C@H]12

Standard InChI:  InChI=1S/C12H14O3/c1-7-5-11-10(4-3-9(7)6-13)8(2)12(14)15-11/h3,6-7,10-11H,2,4-5H2,1H3/t7-,10+,11-/m0/s1

Standard InChI Key:  BUGXCAHSFQQFOX-XROYCOCOSA-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: 206.24

Molecular Weight (Monoisotopic): 206.0943

AlogP: 1.64

#Rotatable Bonds: 1

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: 1.77

CX LogD: 1.77

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.37

Np Likeness Score: 3.25

References

1. Shi YS, Liu YB, Ma SG, Li Y, Qu J, Li L, Yuan SP, Hou Q, Li YH, Jiang JD, Yu SS..  (2015)  Bioactive Sesquiterpenes and Lignans from the Fruits of Xanthium sibiricum.,  78  (7): [PMID:26110443] [10.1021/np500951s]

Source

Source(1):

• Scientific Literature