hydroxysydonic acid

ID: ALA3577365

Chembl Id: CHEMBL3577365

Cas Number: 1675975-90-2

PubChem CID: 25775008

Max Phase: Preclinical

Molecular Formula: C15H22O5

Molecular Weight: 282.34

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H22O5/c1-14(2,19)7-4-8-15(3,20)11-6-5-10(13(17)18)9-12(11)16/h5-6,9,16,19-20H,4,7-8H2,1-3H3,(H,17,18)/t15-/m0/s1

Standard InChI Key:  YCUWMGPYKGLQQF-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA3577365

   4-((1S)-1,5-Dihydroxy-1,5-dimethylhexyl)-3-hydroxybenzoic acid

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

Calculated Properties

Molecular Weight: 282.34

Molecular Weight (Monoisotopic): 282.1467

AlogP: 2.24

#Rotatable Bonds: 6

Polar Surface Area: 97.99

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.83

CX Basic pKa:

CX LogP: 1.93

CX LogD: -1.32

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.64

Np Likeness Score: 1.15

References

1. 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