(-)-isosclerone

ID: ALA482610

Chembl Id: CHEMBL482610

Cas Number: 137494-04-3

PubChem CID: 44576009

Max Phase: Preclinical

Molecular Formula: C10H10O3

Molecular Weight: 178.19

Molecule Type: Small molecule

Names and Identifiers

Synonyms: (-)-Isosclerone | Regiolone|137494-04-3|(-)-isosclerone|(4R)-4,8-Dihydroxy-3,4-dihydro-2H-naphthalen-1-one|(R)-(-)-Regiolone|Regiolone, (R)-(-)-|CP52QT43RP|1(2H)-Naphthalenone, 3,4-dihydro-4,8-dihydroxy-, (4R)-|(4R)-3,4-Dihydro-4,8-dihydroxy-1(2H)-naphthalenone|1(2H)-Naphthalenone, 3,4-dihydro-4,8-dihydroxy-, (R)-|UNII-CP52QT43RP|ISOSCLERONE, (R)-|CHEMBL482610|HY-N8416|(4R)-4,8-Dihydroxy-alpha-tetralone|AKOS028109227|CS-0144126|(4R)-4,8-DIHYDROXY-.ALPHA.-TETRALONE

Canonical SMILES:  O=C1CC[C@@H](O)c2cccc(O)c21

Standard InChI:  InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2/t7-/m1/s1

Standard InChI Key:  ZXYYTDCENDYKBR-SSDOTTSWSA-N

Alternative Forms

1. Parent:

   

   ALA482610

   Regiolone

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: 178.19

Molecular Weight (Monoisotopic): 178.0630

AlogP: 1.40

#Rotatable Bonds: 0

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.60

CX Basic pKa:

CX LogP: 1.40

CX LogD: 1.37

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.63

Np Likeness Score: 1.71

References

1. Venkatasubbaiah P, Chilton WS.  (1991)  Toxins Produced by the Dogwood Anthracnose Fungus Discula sp.,  54  (5): [10.1021/np50077a009]

Source

Source(1):

• Scientific Literature