(1S,3S)-3-heptyl-1,6,8-trihydroxyisochroman-7-carboxylic acid

ID: ALA3109309

Chembl Id: CHEMBL3109309

PubChem CID: 9927270

Max Phase: Preclinical

Molecular Formula: C17H24O6

Molecular Weight: 324.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCC[C@H]1Cc2cc(O)c(C(=O)O)c(O)c2[C@@H](O)O1

Standard InChI:  InChI=1S/C17H24O6/c1-2-3-4-5-6-7-11-8-10-9-12(18)14(16(20)21)15(19)13(10)17(22)23-11/h9,11,17-19,22H,2-8H2,1H3,(H,20,21)/t11-,17-/m0/s1

Standard InChI Key:  PTQJWIMJHPBXTF-GTNSWQLSSA-N

Alternative Forms

1. Parent:

   

   ALA3109309

   (1S,3S)-3-heptyl-1,6,8-trihydroxy-3,4-dihydro-1H-isochromene-7-carboxylic 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: 324.37

Molecular Weight (Monoisotopic): 324.1573

AlogP: 3.09

#Rotatable Bonds: 7

Polar Surface Area: 107.22

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.68

CX Basic pKa: ┄

CX LogP: 5.04

CX LogD: 1.51

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: 1.93

References

1. McMullin DR, Nsiama TK, Miller JD..  (2014)  Isochromans and α-pyrones from Penicillium corylophilum.,  77  (2): [PMID:24456578] [10.1021/np4005486]

2. Zhao Z, Kang K, Yue J, Ji X, Qiao H, Fan P, Zheng X..  (2021)  Research progress in biological activities of isochroman derivatives.,  210  [PMID:33310287] [10.1016/j.ejmech.2020.113073]

Source

Source(1):

• Scientific Literature