ID: ALA512733

Max Phase: Preclinical

Molecular Formula: C18H18O7

Molecular Weight: 346.34

Molecule Type: Small molecule

Representations

Synonyms (1): Quianhucoumarin D
Synonyms from Alternative Forms(1):

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

Standard InChI:  InChI=1S/C18H18O7/c1-9(19)22-16-14-12(25-18(3,4)17(16)23-10(2)20)7-5-11-6-8-13(21)24-15(11)14/h5-8,16-17H,1-4H3/t16-,17-/m1/s1

Standard InChI Key:  YJOWXMGENDGFDH-IAGOWNOFSA-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: 346.34

Molecular Weight (Monoisotopic): 346.1053

AlogP: 2.50

#Rotatable Bonds: 2

Polar Surface Area: 92.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.70

CX LogD: 1.70

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: 2.17

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. Domínguez-Mendoza EA, Cornejo-Garrido J, Burgueño-Tapia E, Ordaz-Pichardo C..  (2016)  Antidiabetic effect, antioxidant activity, and toxicity of 3',4'-Di-O-acetyl-cis-khellactone in Streptozotocin-induced diabetic rats.,  26  (16): [PMID:27397496] [10.1016/j.bmcl.2016.06.071]

Source

Source(1):

• Scientific Literature