SCS-C008346
Talaromynoid F
Pathway: Polyketides | Terpenoids
Superclass: Meroterpenoids
Glycoside
Chemical Structure
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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
552.6 Da
Threshold ≤ 500
ALogP
0.10
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
12
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C27H36O12
Molecular Weight:
552.5730 Da
SMILES:
COC(=O)CC1=C(C)[C@@H]2C[C@@]3(C)C(=O)O[C@H]4O[C@@H](C)[C@@]5(O)O[C@@H]([C@@H]6O[C@]16C(C)(C)O)[C@]2(C)[C@@]5(C(=O)OC)[C@]43O
InChIKey:
SROVDFIBAJXDBW-QNSOVNHOSA-N
InChI:
InChI=1S/C27H36O12/c1-11-13(9-15(28)34-7)24(21(3,4)31)17(38-24)16-23(6)14(11)10-22(5)18(29)37-20-26(22,32)25(23,19(30)35-8)27(33,39-16)12(2)36-20/h12,14,16-17,20,31-33H,9-10H2,1-8H3/t12-,14-,16-,17-,20+,22-,23+,24+,25-,26-,27+/m0/s1
Calculated Properties
ALogP:
0.100 lipophilicity
TPSA:
170.58 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
12
Rotatable Bonds:
4
Ring Count:
6
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.8148 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008346
NPClassifier Pathway:
Polyketides
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
N/A
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.