(1R,6S,7R,8S)-(-)-8-Hydroxysclerosporin

ID: ALA1088469

Chembl Id: CHEMBL1088469

PubChem CID: 45380214

Max Phase: Preclinical

Molecular Formula: C15H22O3

Molecular Weight: 250.34

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 8-hydroxysclerosporin | 8-hydroxysclerosporin|CHEMBL1088469|CHEBI:216582|(3S,4R,4aS,8aR)-3-hydroxy-6-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid

Canonical SMILES:  CC1=C[C@@H]2[C@@H](C(C)C)[C@H](O)C=C(C(=O)O)[C@@H]2CC1

Standard InChI:  InChI=1S/C15H22O3/c1-8(2)14-11-6-9(3)4-5-10(11)12(15(17)18)7-13(14)16/h6-8,10-11,13-14,16H,4-5H2,1-3H3,(H,17,18)/t10-,11+,13-,14-/m1/s1

Standard InChI Key:  ZLYNIGWZDMTJTK-ZMJPVWNMSA-N

Alternative Forms

1. Parent:

   

   ALA1088469

   8-Hydroxysclerosporin

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: 250.34

Molecular Weight (Monoisotopic): 250.1569

AlogP: 2.62

#Rotatable Bonds: 2

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.64

CX Basic pKa:

CX LogP: 2.49

CX LogD: -0.21

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.74

Np Likeness Score: 2.61

References

1. Almeida C, Eguereva E, Kehraus S, Siering C, König GM..  (2010)  Hydroxylated sclerosporin derivatives from the marine-derived fungus Cadophora malorum.,  73  (3): [PMID:20052971] [10.1021/np900608d]

Source

Source(1):

• Scientific Literature