ID: ALA459237

Max Phase: Preclinical

Molecular Formula: C18H22O5

Molecular Weight: 318.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)O)cc1C[C@@H]1C(C)(C)C(=O)C=C[C@@]1(C)O

Standard InChI:  InChI=1S/C18H22O5/c1-17(2)14(18(3,22)8-7-15(17)19)10-12-9-11(16(20)21)5-6-13(12)23-4/h5-9,14,22H,10H2,1-4H3,(H,20,21)/t14-,18-/m1/s1

Standard InChI Key:  VWTHQOHALJUZPE-RDTXWAMCSA-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: 318.37

Molecular Weight (Monoisotopic): 318.1467

AlogP: 2.47

#Rotatable Bonds: 4

Polar Surface Area: 83.83

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.34

CX Basic pKa:

CX LogP: 3.08

CX LogD: 0.14

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.89

Np Likeness Score: 1.77

References

1. Villarroel L, Torres R, Urzúa A, Reina M, Cabrera R, González-Coloma A..  (2001)  Heliotropium huascoense resin exudate: chemical constituents and defensive properties.,  64  (9): [PMID:11575941] [10.1021/np000608l]

Source

Source(1):

• Scientific Literature