SCS-C005270
thielavin J
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Depsides
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
Thielavia sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Sordariales
Family
Chaetomiaceae
Genus
Thielavia
Species
NA
Hong Kong
DOI:
10.3390/md15050128
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
538.5 Da
Threshold ≤ 500
ALogP
5.11
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C29H30O10
Molecular Weight:
538.5500 Da
SMILES:
COc1c(C)c(OC(=O)c2c(C)cc(O)c(C)c2O)c(C)c(C)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1C
InChIKey:
RLLCMRPOSFZYJJ-UHFFFAOYSA-N
InChI:
InChI=1S/C29H30O10/c1-11-9-18(30)15(5)23(31)21(11)28(35)39-25-14(4)13(3)22(26(37-8)17(25)7)29(36)38-19-10-12(2)20(27(33)34)24(32)16(19)6/h9-10,30-32H,1-8H3,(H,33,34)
Calculated Properties
ALogP:
5.107 lipophilicity
TPSA:
159.82 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
9
Rotatable Bonds:
6
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.2759 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005270
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Depsides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.