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

ID: ALA4582445

Chembl Id: CHEMBL4582445

PubChem CID: 154708214

Max Phase: Preclinical

Molecular Formula: C17H24O6

Molecular Weight: 324.37

Molecule Type: Unknown

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-/m1/s1

Standard InChI Key:  PTQJWIMJHPBXTF-PIGZYNQJSA-N

Alternative Forms

1. Parent:

   

   ALA4582445

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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

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. Otake K, Yamada K, Miura K, Sasazawa Y, Miyazaki S, Niwa Y, Ogura A, Takao KI, Simizu S..  (2019)  Identification of topoisomerases as molecular targets of cytosporolide C and its analog.,  27  (15): [PMID:31204230] [10.1016/j.bmc.2019.06.014]

Source

Source(1):

• Scientific Literature