SCS-C002265
antimycin Aa1
Pathway: Amino acids and Peptides | Polyketides
Superclass: Macrolides
Class: Antimycins
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
actinomycete
(actinomycete No.H75-11)
Zhanjiang Mangrove
Chinese Journal of Marine Drugs, 2011, 30(2), 1-6.
Drug-likeness (Lipinski Ro5)
Molecular Weight
562.7 Da
Threshold ≤ 500
ALogP
3.87
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H42N2O9
Molecular Weight:
562.6600 Da
SMILES:
CCCCCC[C@H]1C(=O)OC(C)C(NC(=O)c2cccc(NC(C)=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)CC
InChIKey:
RETAFNHYQIQWET-ZMIRQWAXSA-N
InChI:
InChI=1S/C29H42N2O9/c1-7-9-10-11-13-21-25(40-27(35)16(3)8-2)18(5)39-29(37)23(17(4)38-28(21)36)31-26(34)20-14-12-15-22(24(20)33)30-19(6)32/h12,14-18,21,23,25,33H,7-11,13H2,1-6H3,(H,30,32)(H,31,34)/t16?,17?,18-,21+,23?,25-/m0/s1
Calculated Properties
ALogP:
3.870 lipophilicity
TPSA:
157.33 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
9
Rotatable Bonds:
11
Ring Count:
2
(1 aromatic)
Chiral Centers:
6
Fsp³:
0.6207 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002265
NPClassifier Pathway:
Amino acids and Peptides
Polyketides
NPClassifier Superclass:
Macrolides
NPClassifier Class:
Antimycins
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antifungal | — | Candida albicans | antifungal | — |