SCS-C008343
Talaromynoid C
Pathway: Polyketides | Terpenoids
Superclass: Meroterpenoids
Class: Tetraketide meroterpenoids
Glycoside
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
1.38
Threshold ≤ 5
H-Bond Donors
1
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@]12[C@@H]3[C@H]4OC(=O)[C@]3(C)C[C@H]3C(C)=C5CC(=O)OC(C)(C)[C@@]56O[C@H]6[C@H](O[C@]1(O)[C@H](C)O4)[C@@]32C
InChIKey:
RIZXBFFIMWRXCS-GVQKHKESSA-N
InChI:
InChI=1S/C26H32O10/c1-10-12-8-14(27)34-21(3,4)25(12)17(35-25)16-23(6)13(10)9-22(5)15-18(33-19(22)28)32-11(2)26(30,36-16)24(15,23)20(29)31-7/h11,13,15-18,30H,8-9H2,1-7H3/t11-,13-,15+,16-,17-,18+,22+,23+,24-,25+,26+/m0/s1
Calculated Properties
ALogP:
1.377 lipophilicity
TPSA:
130.12 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
10
Rotatable Bonds:
1
Ring Count:
7
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.8077 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008343
NPClassifier Pathway:
Polyketides
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
Tetraketide meroterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.