SCS-C000707
microechmycin D
Pathway: 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
Micromonospora sp. SCSIO 07395
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Micromonosporales
Family
Micromonosporaceae
Genus
Micromonospora
Species
NA
South China Sea
· -96m
DOI:
10.3390/molecules28020821
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
624.6 Da
Threshold ≤ 500
ALogP
4.86
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
13
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C33H28N4O9
Molecular Weight:
624.6060 Da
SMILES:
COc1cccc(-c2nc3c(C(=O)OCC(O)COC(=O)c4cccc5oc(-c6cccc(OC)c6N)nc45)cccc3o2)c1N
InChIKey:
NVBHUUFYBPUJOJ-UHFFFAOYSA-N
InChI:
InChI=1S/C33H28N4O9/c1-41-22-11-3-7-18(26(22)34)30-36-28-20(9-5-13-24(28)45-30)32(39)43-15-17(38)16-44-33(40)21-10-6-14-25-29(21)37-31(46-25)19-8-4-12-23(42-2)27(19)35/h3-14,17,38H,15-16,34-35H2,1-2H3
Calculated Properties
ALogP:
4.859 lipophilicity
TPSA:
195.39 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
13
Rotatable Bonds:
10
Ring Count:
6
(6 aromatic)
Chiral Centers:
0
Fsp³:
0.1515 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000707
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.