SCS-C004072
austalide T
Pathway: Polyketides | Terpenoids
Superclass: Meroterpenoids
Class: Tetraketide meroterpenoids
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
Aspergillus aureolatus
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus aureolatus
Xisha Islands
DOI:
10.3390/md14070131
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
502.6 Da
Threshold ≤ 500
ALogP
3.19
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C27H34O9
Molecular Weight:
502.5600 Da
SMILES:
COC(=O)[C@@H]1C[C@]2(C)Oc3c(C)c4c(c(OC)c3C[C@@H]2[C@@]2(C)CC[C@]3(O)OC(C)(C)[C@]12O3)C(=O)OC4
InChIKey:
LKZIYLRVFOWRAZ-FAOHHPSDSA-N
InChI:
InChI=1S/C27H34O9/c1-13-15-12-33-22(29)18(15)20(31-6)14-10-17-24(4)8-9-26(30)35-23(2,3)27(24,36-26)16(21(28)32-7)11-25(17,5)34-19(13)14/h16-17,30H,8-12H2,1-7H3/t16-,17+,24+,25-,26-,27+/m0/s1
Calculated Properties
ALogP:
3.187 lipophilicity
TPSA:
109.75 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
9
Rotatable Bonds:
2
Ring Count:
6
(1 aromatic)
Chiral Centers:
6
Fsp³:
0.7037 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004072
NPClassifier Pathway:
Polyketides
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
Tetraketide meroterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.