ID: ALA1094138

Max Phase: Preclinical

Molecular Formula: C15H20O4

Molecular Weight: 264.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)CCC[C@](C)(O)c1ccc(C(=O)O)cc1O

Standard InChI:  InChI=1S/C15H20O4/c1-10(2)5-4-8-15(3,19)12-7-6-11(14(17)18)9-13(12)16/h6-7,9,16,19H,1,4-5,8H2,2-3H3,(H,17,18)/t15-/m0/s1

Standard InChI Key:  CUAGAFVIRMPUAL-HNNXBMFYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 264.32

Molecular Weight (Monoisotopic): 264.1362

AlogP: 3.04

#Rotatable Bonds: 6

Polar Surface Area: 77.76

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.83

CX Basic pKa:

CX LogP: 3.05

CX LogD: -0.20

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: 1.24

References

1. Lu Z, Zhu H, Fu P, Wang Y, Zhang Z, Lin H, Liu P, Zhuang Y, Hong K, Zhu W..  (2010)  Cytotoxic polyphenols from the marine-derived fungus Penicillium expansum.,  73  (5): [PMID:20415462] [10.1021/np100059m]

2. Li XD, Li XM, Xu GM, Zhang P, Wang BG..  (2015)  Antimicrobial Phenolic Bisabolanes and Related Derivatives from Penicillium aculeatum SD-321, a Deep Sea Sediment-Derived Fungus.,  78  (4): [PMID:25763602] [10.1021/acs.jnatprod.5b00004]

Source

Source(1):

• Scientific Literature