SCS-C003133
integracin A
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Catechols with side chains
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
Sonneratia hainanensis
(NA)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Myrtales
Family
Lythraceae
Genus
Sonneratia
Species
Sonneratia hainanensis
Hainan Island
DOI:
10.1002/chir.22012
· Chirality
Drug-likeness (Lipinski Ro5)
Molecular Weight
628.8 Da
Threshold ≤ 500
ALogP
9.03
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C37H56O8
Molecular Weight:
628.8470 Da
SMILES:
CCC[C@H](CCCCCCCc1cc(O)cc(O)c1C(=O)O[C@H](CCC)CCCCCCCc1cc(O)cc(O)c1)OC(C)=O
InChIKey:
LCCCZIASPPCLCU-KKLWWLSJSA-N
InChI:
InChI=1S/C37H56O8/c1-4-16-33(44-27(3)38)20-14-11-7-9-13-19-29-24-32(41)26-35(42)36(29)37(43)45-34(17-5-2)21-15-10-6-8-12-18-28-22-30(39)25-31(40)23-28/h22-26,33-34,39-42H,4-21H2,1-3H3/t33-,34-/m1/s1
Calculated Properties
ALogP:
9.033 lipophilicity
TPSA:
133.52 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
8
Rotatable Bonds:
23
Ring Count:
2
(2 aromatic)
Chiral Centers:
2
Fsp³:
0.6216 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003133
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Catechols with side chains
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.