SCS-C001762
Xyloketal J
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Fungal cyclic polyketides (Miscellaneous)
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
Xylaria sp. 2508
(gorgonian-derived fungus)
Original source name: Xylaria sp. (No. 2508)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Xylariaceae
Genus
Xylaria
Species
NA
South China Sea
DOI:
10.1021/np070602x
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
518.6 Da
Threshold ≤ 500
ALogP
5.73
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C32H38O6
Molecular Weight:
518.6000 Da
SMILES:
C=C(C)C1Cc2cc(Cc3c(O)c4c(c5c3O[C@@]3(C)OC[C@H](C)[C@H]3C5)O[C@@]3(C)OC[C@H](C)[C@H]3C4)ccc2O1
InChIKey:
CFRIENBZULZHAO-SZRJWENPSA-N
InChI:
InChI=1S/C32H38O6/c1-16(2)27-11-20-9-19(7-8-26(20)36-27)10-21-28(33)22-12-24-17(3)14-34-31(24,5)38-30(22)23-13-25-18(4)15-35-32(25,6)37-29(21)23/h7-9,17-18,24-25,27,33H,1,10-15H2,2-6H3/t17-,18-,24+,25+,27?,31+,32+/m0/s1
Calculated Properties
ALogP:
5.730 lipophilicity
TPSA:
66.38 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
3
Ring Count:
7
(2 aromatic)
Chiral Centers:
7
Fsp³:
0.5625 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001762
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Fungal cyclic polyketides (Miscellaneous)
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.