SCS-C004161
marinoid H
Pathway: Terpenoids
Glycoside
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
Avicennia marina
(mangrove fruit)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Lamiales
Family
Acanthaceae
Genus
Avicennia
Species
Avicennia marina
Beihai
DOI:
10.3390/md12052515
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
590.6 Da
Threshold ≤ 500
ALogP
-4.05
Threshold ≤ 5
H-Bond Donors
8
Threshold ≤ 5
H-Bond Acceptors
15
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C26H38O15
Molecular Weight:
590.5750 Da
SMILES:
O=C1C=C[C@@](O)(CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](OC[C@]4(O)C=CC(=O)CC4)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)CC1
InChIKey:
QNSMPSYDZDYDRH-YLZGMHSSSA-N
InChI:
InChI=1S/C26H38O15/c27-9-15-21(37-11-25(35)5-1-13(29)2-6-25)17(31)20(34)24(40-15)41-22-16(10-28)39-23(19(33)18(22)32)38-12-26(36)7-3-14(30)4-8-26/h1,3,5,7,15-24,27-28,31-36H,2,4,6,8-12H2/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+/m1/s1
Calculated Properties
ALogP:
-4.048 lipophilicity
TPSA:
242.13 Ų polar surface area
H-Bond Donors:
8
H-Bond Acceptors:
15
Rotatable Bonds:
10
Ring Count:
4
(0 aromatic)
Chiral Centers:
12
Fsp³:
0.7692 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004161
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.