Mucronine D
PubChem CID: 5373023
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| Compound Synonyms | Mucronine D, Benzenepropanamide, .alpha.-(dimethylamino)-N-[3-methyl-1-[[3,3a,12,13,14,15,16,16a-octahydro-8-methoxy-14-(1-methylpropyl)-13,16-dioxo-5,9-metheno-9H-pyrrolo[3,2-b][1,5,8]oxadiazacyclopentadecin-1(2H)-yl]carbonyl]butyl]-, N-[1-[(13E)-10-butan-2-yl-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]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanamide, Daechuine S9, (2S)-N-((2R,3S)-1-((3S,7R,10S,13Z)-10-((2R)-Butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo(13.3.1.0,)nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl)-3-methyl-1-oxopentan-2-yl)-2-(dimethylamino)-3-phenylpropanimidate, (2S)-N-[(2R,3S)-1-[(3S,7R,10S,13Z)-10-[(2R)-Butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0,]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanimidate, N-(1-((13E)-10-butan-2-yl-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)-4-methyl-1-oxopentan-2-yl)-2-(dimethylamino)-3-phenylpropanamide, 38496-00-3, CHEBI:230305, Benzenepropanamide, alpha-(dimethylamino)-N-(3-methyl-1-((3,3a,12,13,14,15,16,16a-octahydro-8-methoxy-14-(1-methylpropyl)-13,16-dioxo-5,9-metheno-9H-pyrrolo(3,2-b)(1,5,8)oxadiazacyclopentadecin-1(2H)-yl)carbonyl)butyl)- |
|---|---|
| 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)CCC(C)C1CCC2CC3CCCC(CCCC(C)CCC(C)C21)C3 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CCCCNC=O)CCCCN5C=O)CNC=O)CNC)C))Ccccccc6))))))))))CCC)C))))))))Occc/C=CNC%13=O)))))cOC))cc6))))))))))))C |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)NCC(O)N1CCC2OC3CCCC(CCNC(O)CNC(O)C21)C3 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[1-[(13E)-10-butan-2-yl-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]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanamide |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 5.3 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H51N5O6 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)C2C(CCN2C(=O)CNC(=O)CCc2ccccc2)Oc2cccc(c2)C=CN1 |
| Inchi Key | YTPWZBXRZAQHQB-FBMGVBCBSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | Daechuine S9, Mucronine a, N-{1-[(13E)-10-(butan-2-yl)-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]-4-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-3-phenylpropanimidate, mucronine d |
| 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 | Mucronine D |
| Kingdom | Organic compounds |
| Exact Mass | 661.384 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 661.384 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 661.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C37H51N5O6/c1-8-24(4)32-35(44)38-18-16-26-22-27(14-15-30(26)47-7)48-31-17-19-42(33(31)36(45)40-32)37(46)28(20-23(2)3)39-34(43)29(41(5)6)21-25-12-10-9-11-13-25/h9-16,18,22-24,28-29,31-33H,8,17,19-21H2,1-7H3,(H,38,44)(H,39,43)(H,40,45)/b18-16+ |
| Smiles | CCC(C)C1C(=O)N/C=C/C2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)N(C)C)OC |
| 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; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Nummularia (Plant) Rel Props:Reference:ISBN:9780387706375