(1R,6S,7R)-(+)-15-Hydroxysclerosporin

ID: ALA1087672

Chembl Id: CHEMBL1087672

PubChem CID: 45380211

Max Phase: Preclinical

Molecular Formula: C15H22O3

Molecular Weight: 250.34

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 15-hydroxysclerosporin | 15-hydroxysclerosporin|CHEMBL1087672|CHEBI:224870|(4R,4aS,8aR)-6-(hydroxymethyl)-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid

Canonical SMILES:  CC(C)[C@H]1CC=C(C(=O)O)[C@@H]2CCC(CO)=C[C@H]12

Standard InChI:  InChI=1S/C15H22O3/c1-9(2)11-5-6-13(15(17)18)12-4-3-10(8-16)7-14(11)12/h6-7,9,11-12,14,16H,3-5,8H2,1-2H3,(H,17,18)/t11-,12+,14-/m1/s1

Standard InChI Key:  YHQBOWLIXXWZPY-MBNYWOFBSA-N

Alternative Forms

1. Parent:

   

   ALA1087672

   15-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: 3

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: 2.36

CX LogD: -0.32

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: 2.86

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