15-Hydroxy-6alpha,12-epoxy-7beta,10alphaH,11betaH-spiroax-4-ene

ID: ALA4290697

Chembl Id: CHEMBL4290697

PubChem CID: 101461292

Max Phase: Preclinical

Molecular Formula: C15H24O2

Molecular Weight: 236.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1CO[C@H]2[C@@H]1CC[C@H](C)[C@]21C=C(CO)CC1

Standard InChI:  InChI=1S/C15H24O2/c1-10-9-17-14-13(10)4-3-11(2)15(14)6-5-12(7-15)8-16/h7,10-11,13-14,16H,3-6,8-9H2,1-2H3/t10-,11+,13-,14+,15+/m1/s1

Standard InChI Key:  ZJJLCEATKJINRL-VEESAYDSSA-N

Alternative Forms

1. Parent:

   

   ALA4290697

   [(3S,3aR,6S,7R,7aS)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,3'-cyclopentene]-1'-yl]methanol

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: 236.35

Molecular Weight (Monoisotopic): 236.1776

AlogP: 2.77

#Rotatable Bonds: 1

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.24

CX LogD: 2.24

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.71

Np Likeness Score: 2.71

References

1. Chepkirui C, Yuyama KT, Wanga LA, Decock C, Matasyoh JC, Abraham WR, Stadler M..  (2018)  Microporenic Acids A-G, Biofilm Inhibitors, and Antimicrobial Agents from the Basidiomycete Microporus Species.,  81  (4): [PMID:29489350] [10.1021/acs.jnatprod.7b00764]

Source

Source(1):

• Scientific Literature