ID: ALA2146927

Max Phase: Preclinical

Molecular Formula: C20H12O6

Molecular Weight: 348.31

Molecule Type: Small molecule

Representations

Synonyms (1): Urnucratin A
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C1C=C[C@]2(O[C@@H]3c4c2ccc(O)c4C(=O)[C@@H]2O[C@H]32)c2cccc(O)c21

Standard InChI:  InChI=1S/C20H12O6/c21-10-3-1-2-8-13(10)12(23)6-7-20(8)9-4-5-11(22)15-14(9)17(26-20)19-18(25-19)16(15)24/h1-7,17-19,21-22H/t17-,18+,19-,20+/m1/s1

Standard InChI Key:  GLLQRSNTBBQHPX-WCIQWLHISA-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: 348.31

Molecular Weight (Monoisotopic): 348.0634

AlogP: 2.13

#Rotatable Bonds: 0

Polar Surface Area: 96.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.19

CX Basic pKa:

CX LogP: 3.17

CX LogD: 3.11

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: 2.33

References

1. Liu XT, Schwan WR, Volk TJ, Rott M, Liu M, Huang P, Liu Z, Wang Y, Zitomer NC, Sleger C, Hartsel S, Monte A, Zhang L..  (2012)  Antibacterial spirobisnaphthalenes from the North American cup fungus Urnula craterium.,  75  (9): [PMID:22934636] [10.1021/np300221a]

Source

Source(1):

• Scientific Literature