SCS-C008342
Talaromynoid A
Pathway: 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
Talaromyces purpureogenus SCSIO 41517
(NA)
Original source name: Talaromyces purpureogenus SCSIO 41517 | Talaromyces purpureogenus
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
Talaromyces purpureogenus
South China Sea
DOI:
10.1021/acs.jnatprod.1c00681
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
488.5 Da
Threshold ≤ 500
ALogP
2.51
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C26H32O9
Molecular Weight:
488.5330 Da
SMILES:
COC(=O)[C@]12C3=C(C)O[C@@H]4OC(=O)[C@](C)(C[C@H]5C(C)=C6CC(=O)O[C@@]6(C(C)(C)O)C(C[C@@]51C)O3)[C@@H]42
InChIKey:
QDMJQUTVBQTIOM-HTHDIPFVSA-N
InChI:
InChI=1S/C26H32O9/c1-11-13-8-16(27)35-26(13,22(3,4)30)15-10-24(6)14(11)9-23(5)17-19(34-20(23)28)32-12(2)18(33-15)25(17,24)21(29)31-7/h14-15,17,19,30H,8-10H2,1-7H3/t14-,15?,17+,19+,23+,24-,25-,26+/m0/s1
Calculated Properties
ALogP:
2.515 lipophilicity
TPSA:
117.59 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
9
Rotatable Bonds:
2
Ring Count:
6
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.7308 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008342
NPClassifier Pathway:
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.