ID: ALA4442629

Max Phase: Preclinical

Molecular Formula: C14H20O5

Molecular Weight: 268.31

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)CCC[C@@H]1C[C@@H]2C[C@@H](O)CC(O)=C2C(=O)O1

Standard InChI:  InChI=1S/C14H20O5/c1-8(15)3-2-4-11-6-9-5-10(16)7-12(17)13(9)14(18)19-11/h9-11,16-17H,2-7H2,1H3/t9-,10+,11+/m0/s1

Standard InChI Key:  ZVZLNUBJFZVVLC-HBNTYKKESA-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: 268.31

Molecular Weight (Monoisotopic): 268.1311

AlogP: 1.64

#Rotatable Bonds: 4

Polar Surface Area: 83.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.36

CX Basic pKa:

CX LogP: 0.48

CX LogD: 0.48

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: 1.88

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