SCS-C003960
1,8-dihydroxynaphthol-1-O-α-L-rhamnopyranoside
Pathway: Polyketides
Superclass: Naphthalenes
Class: Naphthalenes and derivatives
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
Arthrinium sp.
(sponge-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Amphisphaeriales
Family
Apiosporaceae
Genus
Arthrinium
Species
NA
Xisha Islands
DOI:
10.1080/14786419.2014.905935
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
306.3 Da
Threshold ≤ 500
ALogP
0.75
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H18O6
Molecular Weight:
306.3140 Da
SMILES:
C[C@@H]1O[C@@H](Oc2cccc3cccc(O)c23)[C@H](O)[C@H](O)[C@H]1O
InChIKey:
COYQMRKCMVTQJJ-JKNOJPNLSA-N
InChI:
InChI=1S/C16H18O6/c1-8-13(18)14(19)15(20)16(21-8)22-11-7-3-5-9-4-2-6-10(17)12(9)11/h2-8,13-20H,1H3/t8-,13-,14+,15+,16-/m0/s1
Calculated Properties
ALogP:
0.752 lipophilicity
TPSA:
99.38 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
6
Rotatable Bonds:
2
Ring Count:
3
(2 aromatic)
Chiral Centers:
5
Fsp³:
0.3750 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003960
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Naphthalenes
NPClassifier Class:
Naphthalenes and derivatives
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.