SCS-C007990
aclidinomycin A
Pathway: Alkaloids
Superclass: Tyrosine alkaloids
Class: Tetrahydroisoquinoline alkaloids
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
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
415.4 Da
Threshold ≤ 500
ALogP
-1.17
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H25N3O6
Molecular Weight:
415.4460 Da
SMILES:
COC1=C(C)C(=O)[C@]2(O)C(=C3CO[C@@H]4[C@@H]5C[C@H]6[C@@H]([C@H]([C@@H]2N2CCO[C@@H]62)N34)N5C)C1=O
InChIKey:
MXQLXPOMPYTJAB-YTCYJIMESA-N
InChI:
InChI=1S/C21H25N3O6/c1-8-16(28-3)15(25)12-11-7-30-20-10-6-9-13(22(10)2)14(24(11)20)17(21(12,27)18(8)26)23-4-5-29-19(9)23/h9-10,13-14,17,19-20,27H,4-7H2,1-3H3/t9-,10-,13-,14+,17-,19-,20+,21-/m0/s1
Calculated Properties
ALogP:
-1.173 lipophilicity
TPSA:
91.78 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
9
Rotatable Bonds:
1
Ring Count:
7
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.7143 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007990
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.