ID: ALA518224

Max Phase: Preclinical

Molecular Formula: C18H20O6

Molecular Weight: 332.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O

Standard InChI:  InChI=1S/C18H20O6/c1-9(2)17(21)23-15-13-11(24-18(3,4)16(15)20)7-5-10-6-8-12(19)22-14(10)13/h5-9,15-16,20H,1-4H3/t15-,16-/m1/s1

Standard InChI Key:  JHCPPFWOQPOFRF-HZPDHXFCSA-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: 332.35

Molecular Weight (Monoisotopic): 332.1260

AlogP: 2.57

#Rotatable Bonds: 2

Polar Surface Area: 85.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.82

CX Basic pKa:

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: 2.13

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