SCS-C008350
Talaromynoid B
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
504.5 Da
Threshold ≤ 500
ALogP
1.49
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C26H32O10
Molecular Weight:
504.5320 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(O3)[C@@H](O)[C@@]51C)[C@@H]42
InChIKey:
ZWJCYEDECQXLHT-IDJLZKCASA-N
InChI:
InChI=1S/C26H32O10/c1-10-12-8-14(27)36-26(12,22(3,4)31)18-16(28)24(6)13(10)9-23(5)15-19(35-20(23)29)33-11(2)17(34-18)25(15,24)21(30)32-7/h13,15-16,18-19,28,31H,8-9H2,1-7H3/t13-,15+,16+,18?,19+,23+,24+,25-,26+/m0/s1
Calculated Properties
ALogP:
1.486 lipophilicity
TPSA:
137.82 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
10
Rotatable Bonds:
2
Ring Count:
6
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.7308 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008350
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.