(1R,6S,7R)-(+)-Sclerosporin

ID: ALA1087671

Chembl Id: CHEMBL1087671

Cas Number: 66419-03-2

PubChem CID: 442392

Max Phase: Preclinical

Molecular Formula: C15H22O2

Molecular Weight: 234.34

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H22O2/c1-9(2)11-6-7-13(15(16)17)12-5-4-10(3)8-14(11)12/h7-9,11-12,14H,4-6H2,1-3H3,(H,16,17)/t11-,12+,14-/m1/s1

Standard InChI Key:  WMNZIVZTRJKKHL-MBNYWOFBSA-N

Alternative Forms

1. Parent:

   

   ALA1087671

   SCLEROSPORIN

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: 234.34

Molecular Weight (Monoisotopic): 234.1620

AlogP: 3.65

#Rotatable Bonds: 2

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.83

CX Basic pKa:

CX LogP: 3.64

CX LogD: 1.11

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.74

Np Likeness Score: 2.85

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