6-hydroxysporotricale

ID: ALA492160

Chembl Id: CHEMBL492160

PubChem CID: 44566402

Max Phase: Preclinical

Molecular Formula: C23H34O7

Molecular Weight: 422.52

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 6-Hydroxysporotricale | CHEMBL492160

Canonical SMILES:  COc1cc(O)c(O)c2c1C(=O)O[C@@H]2CCCCCCCCCC1(O)CC[C@@H](C)O1

Standard InChI:  InChI=1S/C23H34O7/c1-15-11-13-23(27,30-15)12-9-7-5-3-4-6-8-10-17-19-20(22(26)29-17)18(28-2)14-16(24)21(19)25/h14-15,17,24-25,27H,3-13H2,1-2H3/t15-,17-,23?/m1/s1

Standard InChI Key:  MYKLWYLNYXNPHN-XRUGMTJOSA-N

Alternative Forms

1. Parent:

   

   ALA492160

   (3R)-4,5-dihydroxy-3-[9-[(5R)-2-hydroxy-5-methyloxolan-2-yl]nonyl]-7-methoxy-3H-2-benzofuran-1-one

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: 422.52

Molecular Weight (Monoisotopic): 422.2305

AlogP: 4.72

#Rotatable Bonds: 11

Polar Surface Area: 105.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.36

CX Basic pKa: ┄

CX LogP: 4.70

CX LogD: 4.66

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.27

Np Likeness Score: 2.03

References

1. Bava A, Dallavalle S, Fronza G, Nasini G, Vajna de Pava O..  (2006)  Absolute configuration of sporotricale and structure of 6-hydroxysporotricale.,  69  (12): [PMID:17190462] [10.1021/np060212v]

Source

Source(1):

• Scientific Literature