(1R,6S,7S)-(+)-11-Hydroxysclerosporin

ID: ALA1087162

Chembl Id: CHEMBL1087162

PubChem CID: 45380213

Max Phase: Preclinical

Molecular Formula: C15H22O3

Molecular Weight: 250.34

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 11-hydroxy sclerosporin | 11-hydroxysclerosporin|11-hydroxy sclerosporin|CHEMBL1087162|CHEBI:218851|(4S,4aS,8aR)-4-(2-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid

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

Standard InChI:  InChI=1S/C15H22O3/c1-9-4-5-10-11(14(16)17)6-7-13(12(10)8-9)15(2,3)18/h6,8,10,12-13,18H,4-5,7H2,1-3H3,(H,16,17)/t10-,12-,13-/m0/s1

Standard InChI Key:  GOAYTHWKOQUNGK-DRZSPHRISA-N

Alternative Forms

1. Parent:

   

   ALA1087162

   11-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: 2.76

#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: 4.65

CX Basic pKa:

CX LogP: 2.25

CX LogD: -0.44

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.74

Np Likeness Score: 2.76

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