1. Home
  2. Compounds
  3. 2,2-dimethyl-7,11-dioxatricyclo[10.2.2.23,6]octadeca-1(14),3,5,12,15,17-hexaen-9-ol

SCS-C003265

2,2-dimethyl-7,11-dioxatricyclo[10.2.2.23,6]octadeca-1(14),3,5,12,15,17-hexaen-9-ol

Pathway: Shikimates and Phenylpropanoids Superclass: Isoflavonoids Class: Pterocarpan
Back to List

Chemical Structure

Structure of 2,2-dimethyl-7,11-dioxatricyclo[10.2.2.23,6]octadeca-1(14),3,5,12,15,17-hexaen-9-ol
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Download: SDF SMILES

Source Information

Sargassum parvivesiculosum (NA)
Kingdom NA Phylum Ochrophyta Class Phaeophyceae Order Fucales Family Sargassaceae Genus Sargassum Species Sargassum parvivesiculosum
Hainan Island
DOI: 10.1039/b502792f  · Natural Product Reports
Sargassum parvivesiculosum (NA)
Kingdom NA Phylum Ochrophyta Class Phaeophyceae Order Fucales Family Sargassaceae Genus Sargassum Species Sargassum parvivesiculosum
South China Sea
DOI: 10.1248/cpb.52.986  · Chemical and Pharmaceutical Bulletin

Drug-likeness (Lipinski Ro5)

Molecular Weight
284.4 Da
Threshold ≤ 500
ALogP
3.14
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:
C18H20O3
Molecular Weight:
284.3550 Da
SMILES:
CC1(C)c2ccc(cc2)OCC(O)COc2ccc1cc2
InChIKey:
RPJXSYUZCYQCSX-UHFFFAOYSA-N
InChI:
InChI=1S/C18H20O3/c1-18(2)13-3-7-16(8-4-13)20-11-15(19)12-21-17-9-5-14(18)6-10-17/h3-10,15,19H,11-12H2,1-2H3
Calculated Properties
ALogP:
3.145 lipophilicity
TPSA:
38.69 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
6 (2 aromatic)
Chiral Centers:
0
Fsp³:
0.3333 fraction sp³ carbon

Database Information

Compound ID:
SCS-C003265
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Isoflavonoids
NPClassifier Class:
Pterocarpan
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
PubChem ChemSpider ChEMBL
Natural product databases
COCONUT NP Atlas CMNPD: CMNPD14015

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds
Structure enlarged