SCS-C008353
berkeleyacteal (4)
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
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
458.5 Da
Threshold ≤ 500
ALogP
2.75
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C25H30O8
Molecular Weight:
458.5070 Da
SMILES:
CC1=C2CC(=O)OC(C)(C)C2=CC[C@@]2(C)[C@H]1C[C@@](C)(C(=O)O)[C@]13COC(=O)[C@@]12C(=O)[C@H](C)O3
InChIKey:
BSWBZDBSSOBIMI-VZYSLATCSA-N
InChI:
InChI=1S/C25H30O8/c1-12-14-9-17(26)33-21(3,4)15(14)7-8-22(5)16(12)10-23(6,19(28)29)24-11-31-20(30)25(22,24)18(27)13(2)32-24/h7,13,16H,8-11H2,1-6H3,(H,28,29)/t13-,16-,22-,23-,24+,25+/m0/s1
Calculated Properties
ALogP:
2.745 lipophilicity
TPSA:
116.20 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
7
Rotatable Bonds:
1
Ring Count:
5
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.6800 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008353
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.