ID: ALA3342628

Max Phase: Preclinical

Molecular Formula: C21H18O8

Molecular Weight: 398.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]1CC(=O)[C@]23O[C@]2([C@@H](O)[C@H]2O[C@H]2C32Oc3cccc4cccc(c34)O2)[C@H]1O

Standard InChI:  InChI=1S/C21H18O8/c1-25-12-8-13(22)20-19(29-20,16(12)23)17(24)15-18(26-15)21(20)27-10-6-2-4-9-5-3-7-11(28-21)14(9)10/h2-7,12,15-18,23-24H,8H2,1H3/t12-,15-,16+,17+,18-,19+,20+/m1/s1

Standard InChI Key:  WGCFPWGLKTUIGC-BTDHYDEWSA-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: 398.37

Molecular Weight (Monoisotopic): 398.1002

AlogP: 0.31

#Rotatable Bonds: 1

Polar Surface Area: 110.28

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.50

CX Basic pKa:

CX LogP: 1.32

CX LogD: 1.32

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: 1.86

References

1. Shan T, Tian J, Wang X, Mou Y, Mao Z, Lai D, Dai J, Peng Y, Zhou L, Wang M..  (2014)  Bioactive spirobisnaphthalenes from the endophytic fungus Berkleasmium sp.,  77  (10): [PMID:25237727] [10.1021/np400988a]

Source

Source(1):

• Scientific Literature