SCS-C007919
purpuride
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Drimane sesquiterpenoids
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 minioluteus CS-113
(NA)
Original source name: Talaromyces minioluteus CS-113 | T. minioluteus
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
Talaromyces minioluteus
South China Sea
· deep-sea
DOI:
10.1039/d3ob00058c
· Organic & Biomolecular Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
391.5 Da
Threshold ≤ 500
ALogP
3.15
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H33NO5
Molecular Weight:
391.5080 Da
SMILES:
CC(=O)N[C@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CCC3=C(COC3=O)[C@@]12C)C(C)C
InChIKey:
NEMKJBVVPNFVCU-VDNWNZSNSA-N
InChI:
InChI=1S/C22H33NO5/c1-12(2)18(23-13(3)24)20(26)28-17-9-10-21(4,5)16-8-7-14-15(22(16,17)6)11-27-19(14)25/h12,16-18H,7-11H2,1-6H3,(H,23,24)/t16-,17-,18-,22+/m0/s1
Calculated Properties
ALogP:
3.149 lipophilicity
TPSA:
81.70 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7727 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007919
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Drimane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.