SCS-C002999
iridoid
Pathway: Terpenoids
Superclass: Monoterpenoids
Class: Iridoids monoterpenoids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Catunaregam spinosa
(NA)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Gentianales
Family
Rubiaceae
Genus
Catunaregam
Species
Catunaregam spinosa
Hainan Island
DOI:
10.1039/b906091j
· Natural Product Reports
Catunaregam spinosa
(NA)
Original source name: Catunaregam spinosa Tirveng
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Gentianales
Family
Rubiaceae
Genus
Catunaregam
Species
Catunaregam spinosa
South China Sea
DOI:
10.1691/ph.2008.8505
Drug-likeness (Lipinski Ro5)
Molecular Weight
168.2 Da
Threshold ≤ 500
ALogP
0.30
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:
C9H12O3
Molecular Weight:
168.1920 Da
SMILES:
O[C@]12C=C[C@@H]3CCO[C@H](OC1)[C@@H]32
InChIKey:
DUIFRYBBRGMHII-FNCVBFRFSA-N
InChI:
InChI=1S/C9H12O3/c10-9-3-1-6-2-4-11-8(7(6)9)12-5-9/h1,3,6-8,10H,2,4-5H2/t6-,7-,8-,9-/m1/s1
Calculated Properties
ALogP:
0.296 lipophilicity
TPSA:
38.69 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7778 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002999
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Monoterpenoids
NPClassifier Class:
Iridoids monoterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.