Amphibine B
PubChem CID: 5281582
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| Compound Synonyms | Amphibine B, 38541-74-1, DTXSID50415140, C09998, (2S)-N-[(2S,3S)-1-[(3S,7S,10S,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanamide, Benzenepropanamide, .alpha.-(dimethylamino)-N-[2-methyl-1-[[3,3a,11,12,13,14,15,15a-octahydro-12,15-dioxo-13-(phenylmethyl)-5,8-ethenopyrrolo[3,2-b][1,5,8]oxadiazacyclotetradecin-1(2H)-yl]carbonyl]butyl]-, CHEBI:2681, DTXCID70365991, Q27105765, Benzenepropanamide, alpha-(dimethylamino)-N-(2-methyl-1-((3,3a,11,12,13,14,15,15a-octahydro-12,15-dioxo-13-(phenylmethyl)-5,8-ethenopyrrolo(3,2-b)(1,5,8)oxadiazacyclotetradecin-1(2H)-yl)carbonyl)butyl)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC(C)C1CCC2CC3CCC(CCCC(C)C(CC4CCCCC4)CC(C)C21)CC3 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CC[C@@H][C@@H]C=O)NCC[C@H][C@H]5C=O)N[C@@H]Ccccccc6)))))))C=O)N/C=CccccO%14)cc6)))))))))))))))))))NC=O)[C@@H]NC)C))Ccccccc6)))))))))))C |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)NCC(O)N1CCC2OC3CCC(CCNC(O)C(CC4CCCCC4)NC(O)C21)CC3 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-N-[(2S,3S)-1-[(3S,7S,10S,13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanamide |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H47N5O5 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)NCC(=O)N1CCC2Oc3ccc(cc3)C=CNC(=O)C(Cc3ccccc3)NC(=O)C21 |
| Inchi Key | BZXBQQGSSIQELG-HVQQJYASSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | amphibine b |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, CN(C)C(C)=O, CNC(C)=O, c/C=CNC(C)=O, cOC |
| Compound Name | Amphibine B |
| Exact Mass | 665.358 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 665.358 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 665.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C39H47N5O5/c1-5-26(2)34(42-37(46)32(43(3)4)25-29-14-10-7-11-15-29)39(48)44-23-21-33-35(44)38(47)41-31(24-28-12-8-6-9-13-28)36(45)40-22-20-27-16-18-30(49-33)19-17-27/h6-20,22,26,31-35H,5,21,23-25H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/b22-20-/t26-,31-,32-,33-,34-,35-/m0/s1 |
| Smiles | CC[C@H](C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@H](C(=O)N/C=C\C3=CC=C(O2)C=C3)CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)N(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 Jujuba (Plant) Rel Props:Reference:ISBN:9788185042084