SCS-C007999
aclidinomycin J
Pathway: Alkaloids
Superclass: Tyrosine alkaloids
Class: Tetrahydroisoquinoline alkaloids
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
Streptomyces niveus SCSIO 3406
(NA)
Original source name: Streptomyces niveus | Streptomyces niveus SCSIO 3406
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
Streptomyces niveus
South China Sea
· 3536 m
DOI:
10.1021/acs.joc.1c00123
· The Journal of Organic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
362.4 Da
Threshold ≤ 500
ALogP
-0.76
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:
C18H22N2O6
Molecular Weight:
362.3820 Da
SMILES:
COC1=C(C)C(=O)C2=C(C1=O)[C@H](CO)N1C[C@@H]3C[C@H](C(=O)O)[C@@H](N3)[C@@H]1C2
InChIKey:
KJGOELCYHRTAKK-QTYPZQLKSA-N
InChI:
InChI=1S/C18H22N2O6/c1-7-15(22)9-4-11-14-10(18(24)25)3-8(19-14)5-20(11)12(6-21)13(9)16(23)17(7)26-2/h8,10-12,14,19,21H,3-6H2,1-2H3,(H,24,25)/t8-,10-,11-,12-,14+/m0/s1
Calculated Properties
ALogP:
-0.765 lipophilicity
TPSA:
116.17 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
7
Rotatable Bonds:
3
Ring Count:
4
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.6111 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007999
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tyrosine alkaloids
NPClassifier Class:
Tetrahydroisoquinoline alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.