SCS-C005268
thielavin A
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
5
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:
Cc1cc(O)c(C)c(O)c1C(=O)Oc1c(C)c(C)c(C(=O)Oc2c(C)c(C)c(C(=O)O)c(O)c2C)c(O)c1C
InChIKey:
MGGMNKJGDSNTKZ-UHFFFAOYSA-N
InChI:
InChI=1S/C29H30O10/c1-10-9-18(30)15(6)22(31)19(10)28(36)38-26-14(5)12(3)21(24(33)17(26)8)29(37)39-25-13(4)11(2)20(27(34)35)23(32)16(25)7/h9,30-33H,1-8H3,(H,34,35)
Calculated Properties
ALogP:
5.113 lipophilicity
TPSA:
170.82 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
9
Rotatable Bonds:
5
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.2759 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005268
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.