SCS-C008351
berkeleyacetal A
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
472.5 Da
Threshold ≤ 500
ALogP
3.04
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C26H32O8
Molecular Weight:
472.5340 Da
SMILES:
COC(=O)[C@]12C(=O)[C@H](C)O[C@@H]3OC(=O)[C@](C)(C[C@H]4C(C)=C5CC(=O)OC(C)(C)C5=CC[C@@]41C)[C@@H]32
InChIKey:
XNTNCSKBTFROEZ-YAVZHVFSSA-N
InChI:
InChI=1S/C26H32O8/c1-12-14-10-17(27)34-23(3,4)15(14)8-9-25(6)16(12)11-24(5)18-20(33-21(24)29)32-13(2)19(28)26(18,25)22(30)31-7/h8,13,16,18,20H,9-11H2,1-7H3/t13-,16-,18+,20+,24+,25-,26-/m0/s1
Calculated Properties
ALogP:
3.037 lipophilicity
TPSA:
105.20 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
8
Rotatable Bonds:
1
Ring Count:
5
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.6923 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008351
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.