Amphibine A
PubChem CID: 5281581
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| Compound Synonyms | Amphibine A, 36535-97-4, DTXSID40415139, C09997, (2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanamide, AC1NQYO4, CHEBI:2680, DTXCID10365990, Q27105764 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCC(CC2)CCC(CC(C)CCC2CCC3CCCCC32)C(C)CC1 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CC[C@@H][C@@H]NC=O)[C@@H]NC=O)[C@@H]NC)C))Ccc[nH]cc5cccc6)))))))))))))[C@@H]Occcc/C=CNC%14=O)))))cc6)))))))CC)C)))))))C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CNC(O)C(NC(O)CCC2CNC3CCCCC23)COC2CCC(CCN1)CC2 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 947.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanamide |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H43N5O4 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)C(NC(=O)CCc2c[nH]c3ccccc23)COc2ccc(cc2)C=CN1 |
| Inchi Key | ZNUMAFXIQXNMMH-UZFRKIFNSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | amphibine a |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, CNC(C)=O, c/C=CNC(C)=O, cOC, c[nH]c |
| Compound Name | Amphibine A |
| Exact Mass | 573.332 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 573.332 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 573.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C33H43N5O4/c1-7-21(4)28-32(40)34-17-16-22-12-14-24(15-13-22)42-30(20(2)3)29(33(41)36-28)37-31(39)27(38(5)6)18-23-19-35-26-11-9-8-10-25(23)26/h8-17,19-21,27-30,35H,7,18H2,1-6H3,(H,34,40)(H,36,41)(H,37,39)/b17-16-/t21-,27-,28-,29-,30-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N(C)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Nummularia (Plant) Rel Props:Reference:ISBN:9788185042084