ID: ALA3889740

Max Phase: Preclinical

Molecular Formula: C19H20O9

Molecular Weight: 392.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(O)c2c(=O)oc3c(c2c1)[C@@](C)(O)C[C@@H](OC)[C@@]31C[C@@H](O)C(=O)O1

Standard InChI:  InChI=1S/C19H20O9/c1-18(24)7-12(26-3)19(6-11(21)16(22)28-19)15-14(18)9-4-8(25-2)5-10(20)13(9)17(23)27-15/h4-5,11-12,20-21,24H,6-7H2,1-3H3/t11-,12-,18+,19+/m1/s1

Standard InChI Key:  DXDVGVFRBGQXNB-WPZAJUNFSA-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: 392.36

Molecular Weight (Monoisotopic): 392.1107

AlogP: 0.64

#Rotatable Bonds: 2

Polar Surface Area: 135.66

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.39

CX Basic pKa:

CX LogP: 0.37

CX LogD: 0.36

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: 1.89

References

1. Lai D, Wang A, Cao Y, Zhou K, Mao Z, Dong X, Tian J, Xu D, Dai J, Peng Y, Zhou L, Liu Y..  (2016)  Bioactive Dibenzo-α-pyrone Derivatives from the Endophytic Fungus Rhizopycnis vagum Nitaf22.,  79  (8): [PMID:27441892] [10.1021/acs.jnatprod.6b00327]

Source

Source(1):

• Scientific Literature