SCS-C004174
marinoid J
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenylethanoids (C6-C2)
Class: Phenylethanoids
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/md12084353
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
656.6 Da
Threshold ≤ 500
ALogP
-1.60
Threshold ≤ 5
H-Bond Donors
11
Threshold ≤ 5
H-Bond Acceptors
17
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C29H36O17
Molecular Weight:
656.5900 Da
SMILES:
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3O)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey:
OPUJOXMABFIITG-PTHZUGHHSA-N
InChI:
InChI=1S/C29H36O17/c1-11-18(34)23(39)24(40)29(43-11)46-27-25(41)28(42-9-8-13-3-6-15(32)22(38)20(13)36)44-16(10-30)26(27)45-17(33)7-4-12-2-5-14(31)21(37)19(12)35/h2-7,11,16,18,23-32,34-41H,8-10H2,1H3/b7-4+/t11-,16+,18-,23+,24+,25+,26+,27+,28+,29-/m0/s1
Calculated Properties
ALogP:
-1.605 lipophilicity
TPSA:
285.75 Ų polar surface area
H-Bond Donors:
11
H-Bond Acceptors:
17
Rotatable Bonds:
10
Ring Count:
4
(2 aromatic)
Chiral Centers:
10
Fsp³:
0.4828 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004174
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenylethanoids (C6-C2)
NPClassifier Class:
Phenylethanoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.