SCS-C005215
(1R,2S,4S)-1,2,3,4-tetrahydronaphthalene-1,2,4,5-tetrol
Pathway: Polyketides
Superclass: Naphthalenes
Class: Naphthalenes and derivatives
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
Botryosphaeria sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Botryosphaeriales
Family
Botryosphaeriaceae
Genus
Botryosphaeria
Species
NA
Daya Bay
DOI:
10.1039/c7np00052a
· Natural Product Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
196.2 Da
Threshold ≤ 500
ALogP
0.22
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H12O4
Molecular Weight:
196.2020 Da
SMILES:
Oc1cccc2c1[C@@H](O)C[C@H](O)[C@@H]2O
InChIKey:
GRSZSHKSGISVFX-OYNCUSHFSA-N
InChI:
InChI=1S/C10H12O4/c11-6-3-1-2-5-9(6)7(12)4-8(13)10(5)14/h1-3,7-8,10-14H,4H2/t7-,8-,10+/m0/s1
Calculated Properties
ALogP:
0.224 lipophilicity
TPSA:
80.92 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
2
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.4000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005215
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Naphthalenes
NPClassifier Class:
Naphthalenes and derivatives
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.