ID: ALA4527139

Max Phase: Preclinical

Molecular Formula: C14H18O5

Molecular Weight: 266.29

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](O)CCC[C@H]1OC(=O)c2c(O)cccc2[C@@H]1O

Standard InChI:  InChI=1S/C14H18O5/c1-8(15)4-2-7-11-13(17)9-5-3-6-10(16)12(9)14(18)19-11/h3,5-6,8,11,13,15-17H,2,4,7H2,1H3/t8-,11-,13+/m1/s1

Standard InChI Key:  MKGJZZJGIQIYRM-DYLAAIIWSA-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: 1.52

#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: 9.57

CX Basic pKa:

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: 2.27

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