Jubanine B
PubChem CID: 101316795
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| Compound Synonyms | Jubanine B, N-Benzoyl-H acid, CHEBI:187729, 4-Benzamido-5-hydroxy-2,7-Naphthalenedisulfonic acid, 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]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-phenylpropanamide |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC(CC1CCCCC1)C(C)C1CCC2CC3CCCC(CCCC(C)C(CC4CCCCC4)CC(C)C21)C3 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | COcccccc6/C=CNC=O)CCcccccc6)))))))NC=O)CCO%13)CCN5C=O)CNC=O)CNC)C))Ccccccc6))))))))))Ccccccc6 |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)NC(CC1CCCCC1)C(O)N1CCC2OC3CCCC(CCNC(O)C(CC4CCCCC4)NC(O)C21)C3 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;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]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-phenylpropanamide |
| Prediction Hob | 0.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 5.8 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H47N5O6 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)NC(Cc1ccccc1)C(=O)N1CCC2Oc3cccc(c3)C=CNC(=O)C(Cc3ccccc3)NC(=O)C21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJSKSYVNULWVAZ-XTQSDGFTSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.3023255813953488 |
| Logs | -4.659 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.253 |
| Synonyms | 4-(Benzoylamino)-5-hydroxy-2,7-naphthalenedisulfonic acid, 4-(Benzoylamino)-5-hydroxynaphthalene-2,7-disulphonic acid, 4-Benzamido-5-hydroxy-2,7-naphthalenedisulfonic acid, 8-(Benzoylamino)-1-hydroxy-3,6-naphthalenedisulfonic acid, 8-Benzamido-1-hydroxy-3,6-naphthalenedisulfonic acid, 8-Benzamido-1-naphthol-3,6-disulfonic acid, N-Benzoyl H-acid, N-Benzoyl-H acid, 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]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-phenylpropanimidate, jubanine b |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C, CNC(C)=O, c/C=C/NC(C)=O, cOC |
| Compound Name | Jubanine B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 729.353 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 729.353 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 729.9 |
| 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 |
| Esol | -8.30583248888889 |
| Inchi | InChI=1S/C43H47N5O6/c1-47(2)36(27-31-17-11-6-12-18-31)41(50)46-35(26-30-15-9-5-10-16-30)43(52)48-24-22-38-39(48)42(51)45-34(25-29-13-7-4-8-14-29)40(49)44-23-21-32-28-33(54-38)19-20-37(32)53-3/h4-21,23,28,34-36,38-39H,22,24-27H2,1-3H3,(H,44,49)(H,45,51)(H,46,50)/b23-21+ |
| Smiles | CN(C)C(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCC4C3C(=O)NC(C(=O)N/C=C/C5=C(C=CC(=C5)O4)OC)CC6=CC=CC=C6 |
| Nring | 6.0 |
| 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:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Nummularia (Plant) Rel Props:Reference:ISBN:9788185042138