SCS-C004292
8'-O-demythylisonigerone
Pathway: Polyketides
Superclass: Naphthalenes
Class: Bisnaphthalenes
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Aspergillus carbonarius
(marine-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus carbonarius
Weizhou Island
DOI:
10.1002/cbdv.200890017
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
556.5 Da
Threshold ≤ 500
ALogP
5.63
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C31H24O10
Molecular Weight:
556.5230 Da
SMILES:
COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(O)c4c(=O)cc(C)oc4c4c(OC)cc(O)cc34)c2c1
InChIKey:
TZZSZPHNISAIQW-UHFFFAOYSA-N
InChI:
InChI=1S/C31H24O10/c1-12-6-19(34)27-29(36)24(16-8-14(32)9-20(38-4)23(16)30(27)40-12)25-17-10-15(37-3)11-21(39-5)22(17)28(35)26-18(33)7-13(2)41-31(25)26/h6-11,32,35-36H,1-5H3
Calculated Properties
ALogP:
5.632 lipophilicity
TPSA:
148.80 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
10
Rotatable Bonds:
4
Ring Count:
6
(6 aromatic)
Chiral Centers:
0
Fsp³:
0.1613 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004292
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Naphthalenes
NPClassifier Class:
Bisnaphthalenes
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.