Amphibine H
PubChem CID: 51029223
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| Compound Synonyms | Amphibine H, N-(1-{10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),13,15(19),16-tetraen-6-yl}-3-methyl-1-oxobutan-2-yl)-2-(dimethylamino)propanamide, N-[1-[(13E)-10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanamide, N-(1-((13E)-10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo(13.3.1.03,7)nonadeca-1(19),13,15,17-tetraen-6-yl)-3-methyl-1-oxobutan-2-yl)-2-(dimethylamino)propanamide, N-(1-(10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo(13.3.1.0^(3,7))nonadeca-1(18),13,15(19),16-tetraen-6-yl)-3-methyl-1-oxobutan-2-yl)-2-(dimethylamino)propanamide, CHEBI:168861, 2-(Dimethylamino)-N-[2-methyl-1-[[3,3a,12,13,14,15,16,16a-octahydro-8-methoxy-13,16-dioxo-14-(phenylmethyl)-5,9-metheno-9H-pyrrolo[3,2-b][1,5,8]oxadiazacyclopentadecin-1(2H)-yl]carbonyl]propyl]propanamide, 9CI |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCCC(C2)CC2CCCC2C(C)CC1CC1CCCCC1 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | COcccccc6/C=CNC=O)CNC=O)CCO%13)CCN5C=O)CCC)C))NC=O)CNC)C))C)))))))))))))Ccccccc6 |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1NCCC2CCCC(C2)OC2CCNC2C(O)NC1CC1CCCCC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[1-[(13E)-10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanamide |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.6 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H43N5O6 |
| Scaffold Graph Node Bond Level | O=C1NC=Cc2cccc(c2)OC2CCNC2C(=O)NC1Cc1ccccc1 |
| Inchi Key | KLYKBXVHBJWDJF-JQIJEIRASA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | 2-(Dimethylamino)-N-[2-methyl-1-[[3,3a,12,13,14,15,16,16a-octahydro-8-methoxy-13,16-dioxo-14-(phenylmethyl)-5,9-metheno-9H-pyrrolo[3,2-b][1,5,8]oxadiazacyclopentadecin-1(2H)-yl]carbonyl]propyl]propanamide, 9ci, N-{1-[(13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(dimethylamino)propanimidate, amphibine h, amphibine-h |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C, CNC(C)=O, c/C=C/NC(C)=O, cOC |
| Compound Name | Amphibine H |
| Kingdom | Organic compounds |
| Exact Mass | 605.321 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 605.321 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 605.7 |
| 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/C33H43N5O6/c1-20(2)28(36-30(39)21(3)37(4)5)33(42)38-17-15-27-29(38)32(41)35-25(18-22-10-8-7-9-11-22)31(40)34-16-14-23-19-24(44-27)12-13-26(23)43-6/h7-14,16,19-21,25,27-29H,15,17-18H2,1-6H3,(H,34,40)(H,35,41)(H,36,39)/b16-14+ |
| Smiles | CC(C)C(C(=O)N1CCC2C1C(=O)NC(C(=O)N/C=C/C3=C(C=CC(=C3)O2)OC)CC4=CC=CC=C4)NC(=O)C(C)N(C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Oligopeptides |
| Np Classifier Superclass | Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Nummularia (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Ziziphus Xylopyrus (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172363093; ISBN:9788185042138