ID: ALA2146929

Max Phase: Preclinical

Molecular Formula: C21H16O6

Molecular Weight: 364.35

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  COc1cccc2c1C(=O)C=C[C@]21O[C@@H]2c3c1ccc(O)c3[C@H](O)[C@@H]1O[C@@H]12

Standard InChI:  InChI=1S/C21H16O6/c1-25-13-4-2-3-9-14(13)12(23)7-8-21(9)10-5-6-11(22)16-15(10)18(27-21)20-19(26-20)17(16)24/h2-8,17-20,22,24H,1H3/t17-,18+,19-,20+,21-/m0/s1

Standard InChI Key:  NITQFOMVGXXWTM-LUYSREMJSA-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: 364.35

Molecular Weight (Monoisotopic): 364.0947

AlogP: 2.28

#Rotatable Bonds: 1

Polar Surface Area: 88.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.61

CX Basic pKa:

CX LogP: 1.73

CX LogD: 1.73

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: 2.32

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