ID: ALA4530025

Max Phase: Preclinical

Molecular Formula: C14H18O5

Molecular Weight: 266.29

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](O)CCC[C@@H]1Cc2c(O)ccc(O)c2C(=O)O1

Standard InChI:  InChI=1S/C14H18O5/c1-8(15)3-2-4-9-7-10-11(16)5-6-12(17)13(10)14(18)19-9/h5-6,8-9,15-17H,2-4,7H2,1H3/t8-,9-/m1/s1

Standard InChI Key:  MHNSAYQVUAOBDT-RKDXNWHRSA-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: 266.29

Molecular Weight (Monoisotopic): 266.1154

AlogP: 1.73

#Rotatable Bonds: 4

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.96

CX Basic pKa:

CX LogP: 2.67

CX LogD: 2.66

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.57

Np Likeness Score: 1.99

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