ID: ALA464886

Max Phase: Preclinical

Molecular Formula: C16H18O5

Molecular Weight: 290.31

Molecule Type: Small molecule

Representations

Synonyms (1): (+)-5-Methoxyhamaudol
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1c2c(cc3oc(C)cc(=O)c13)OC(C)(C)[C@H](O)C2

Standard InChI:  InChI=1S/C16H18O5/c1-8-5-10(17)14-12(20-8)7-11-9(15(14)19-4)6-13(18)16(2,3)21-11/h5,7,13,18H,6H2,1-4H3/t13-/m1/s1

Standard InChI Key:  SGCZPPRRLCNDAZ-CYBMUJFWSA-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: 290.31

Molecular Weight (Monoisotopic): 290.1154

AlogP: 2.18

#Rotatable Bonds: 1

Polar Surface Area: 68.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.77

CX Basic pKa:

CX LogP: 1.66

CX LogD: 1.66

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.87

Np Likeness Score: 2.57

References

1. Valencia-Islas N, Abbas H, Bye R, Toscano R, Mata R..  (2002)  Phytotoxic compounds from Prionosciadium watsoni.,  65  (6): [PMID:12088423] [10.1021/np010448t]

Source

Source(1):

• Scientific Literature