ID: ALA4529113

Max Phase: Preclinical

Molecular Formula: C15H18O5

Molecular Weight: 278.30

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1c(O)ccc2c1C(=O)O[C@H](CCCC(C)=O)C2

Standard InChI:  InChI=1S/C15H18O5/c1-9(16)4-3-5-11-8-10-6-7-12(17)14(19-2)13(10)15(18)20-11/h6-7,11,17H,3-5,8H2,1-2H3/t11-/m1/s1

Standard InChI Key:  IOJVZWHVZJARPN-LLVKDONJSA-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: 278.30

Molecular Weight (Monoisotopic): 278.1154

AlogP: 2.24

#Rotatable Bonds: 5

Polar Surface Area: 72.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.18

CX Basic pKa:

CX LogP: 2.19

CX LogD: 2.19

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.84

Np Likeness Score: 1.87

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