SCS-C007913
11-hydroxy minioluteumide B
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Drimane sesquiterpenoids
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 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
423.5 Da
Threshold ≤ 500
ALogP
1.44
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H33NO7
Molecular Weight:
423.5060 Da
SMILES:
CC(=O)N[C@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2C[C@@H](O)C3=C([C@@H](O)OC3=O)[C@@]12C)C(C)C
InChIKey:
JUTKKGHYBBOXSH-RHACVIBNSA-N
InChI:
InChI=1S/C22H33NO7/c1-10(2)17(23-11(3)24)20(28)29-14-7-8-21(4,5)13-9-12(25)15-16(22(13,14)6)19(27)30-18(15)26/h10,12-14,17,19,25,27H,7-9H2,1-6H3,(H,23,24)/t12-,13+,14+,17+,19+,22-/m1/s1
Calculated Properties
ALogP:
1.438 lipophilicity
TPSA:
122.16 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
7
Rotatable Bonds:
4
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.7727 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007913
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Drimane sesquiterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.