SCS-C002831
integracin D
Pathway: Polyketides
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
Laguncularia racemosa
(NA)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Myrtales
Family
Combretaceae
Genus
Laguncularia
Species
Laguncularia racemosa
Hainan Island
DOI:
10.1016/j.phytochem.2009.11.008
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
708.9 Da
Threshold ≤ 500
ALogP
8.51
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C37H56O11S
Molecular Weight:
708.9110 Da
SMILES:
CCC[C@@H](CCCCCCCc1cc(O)cc(O)c1C(=O)O[C@@H](CCC)CCCCCCCc1cc(O)cc(OS(=O)(=O)O)c1)OC(C)=O
InChIKey:
OHUSWAVBPOGHPI-LQJZCPKCSA-N
InChI:
InChI=1S/C37H56O11S/c1-4-16-32(46-27(3)38)20-14-11-7-9-13-19-29-24-31(40)26-35(41)36(29)37(42)47-33(17-5-2)21-15-10-6-8-12-18-28-22-30(39)25-34(23-28)48-49(43,44)45/h22-26,32-33,39-41H,4-21H2,1-3H3,(H,43,44,45)/t32-,33-/m0/s1
Calculated Properties
ALogP:
8.509 lipophilicity
TPSA:
176.89 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
10
Rotatable Bonds:
25
Ring Count:
2
(2 aromatic)
Chiral Centers:
2
Fsp³:
0.6216 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002831
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.