ID: ALA4468852

Max Phase: Preclinical

Molecular Formula: C13H16O5

Molecular Weight: 252.27

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2c(c1O)C(=O)O[C@H](CCCO)C2

Standard InChI:  InChI=1S/C13H16O5/c1-17-10-5-4-8-7-9(3-2-6-14)18-13(16)11(8)12(10)15/h4-5,9,14-15H,2-3,6-7H2,1H3/t9-/m1/s1

Standard InChI Key:  BHPDWUVFBJBXEQ-SECBINFHSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 252.27

Molecular Weight (Monoisotopic): 252.0998

AlogP: 1.25

#Rotatable Bonds: 4

Polar Surface Area: 75.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.20

CX Basic pKa:

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.79

Np Likeness Score: 1.86

References

1. Bai M, Zheng CJ, Huang GL, Mei RQ, Wang B, Luo YP, Zheng C, Niu ZG, Chen GY..  (2019)  Bioactive Meroterpenoids and Isocoumarins from the Mangrove-Derived Fungus Penicillium sp. TGM112.,  82  (5): [PMID:30990038] [10.1021/acs.jnatprod.8b00866]

Source

Source(1):

• Scientific Literature