ID: ALA449490

Max Phase: Preclinical

Molecular Formula: C18H20O5

Molecular Weight: 316.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C(=O)O[C@@H]1Cc2c(ccc3ccc(=O)oc23)OC1(C)C

Standard InChI:  InChI=1S/C18H20O5/c1-10(2)17(20)21-14-9-12-13(23-18(14,3)4)7-5-11-6-8-15(19)22-16(11)12/h5-8,10,14H,9H2,1-4H3/t14-/m1/s1

Standard InChI Key:  PKHNHXIOSSYBJU-CQSZACIVSA-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: 316.35

Molecular Weight (Monoisotopic): 316.1311

AlogP: 3.07

#Rotatable Bonds: 2

Polar Surface Area: 65.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: 2.16

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]

2. Kil YS, Park J, Jafari M, Woo HA, Seo EK..  (2017)  Minor phenolics from Angelica keiskei and their proliferative effects on Hep3B cells.,  27  (14): [PMID:28571822] [10.1016/j.bmcl.2017.05.054]

Source

Source(1):

• Scientific Literature