SCS-C002566
(3S)-3-hydroxy-7-methoxy-3,4-dihydro-2H-1,5-benzodithiepine-6,9-dione
Pathway: Shikimates and Phenylpropanoids
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
Bruguiera rhynchopetala
(NA)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Malpighiales
Family
Rhizophoraceae
Genus
Bruguiera
Species
Bruguiera rhynchopetala
Haikou
DOI:
10.1002/hlca.200590215
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
258.3 Da
Threshold ≤ 500
ALogP
0.72
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H10O4S2
Molecular Weight:
258.3200 Da
SMILES:
COC1=CC(=O)C2=C(SC[C@@H](O)CS2)C1=O
InChIKey:
ZXRAYKXNBXQYLM-YFKPBYRVSA-N
InChI:
InChI=1S/C10H10O4S2/c1-14-7-2-6(12)9-10(8(7)13)16-4-5(11)3-15-9/h2,5,11H,3-4H2,1H3/t5-/m0/s1
Calculated Properties
ALogP:
0.721 lipophilicity
TPSA:
63.60 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.4000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002566
NPClassifier Pathway:
Shikimates and Phenylpropanoids
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.