Bouvardin, 5-(N-methyl-L-tyrosine)-
PubChem CID: 462402
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| Compound Synonyms | Bouvardin, 5-(N-methyl-L-tyrosine)-, 64725-24-2, hydroxy-[(4-methoxyphenyl)methyl]-hexamethyl-[?]hexone, (1R,4S,7S,10S,13R,16R)-24-Hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C)CC(CC2CCCCC2)C(C)CCC(C)CC2CC3CCC(CC3)CC3CCCC(C3)CC(CC2C)C(C)CC1 |
| Np Classifier Class | Cyclic peptides |
| Deep Smiles | COcccccc6))C[C@H]C=O)N[C@H]C)C=O)NC)[C@@H]Ccccccc6))OcccC[C@@H]NC%14=O))C))C=O)N[C@H]C=O)N[C@H]C=O)N%26C)))C))))C))))))ccc6O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CNC(O)C2CC3CCCC(C3)OC3CCC(CC3)CC(NC(O)CNC(O)C(CC3CCCCC3)NC(O)CN1)C(O)N2 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4S,7S,10S,13R,16R)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H48N6O9 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)C2Cc3cccc(c3)Oc3ccc(cc3)CC(NC(=O)CNC(=O)C(Cc3ccccc3)NC(=O)CN1)C(=O)N2 |
| Inchi Key | VXVGFMUNENQGFW-CRSALWQCSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | deoxybouvardin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)NC, CN(C)C(C)=O, CNC(C)=O, cO, cOC, cOc |
| Compound Name | Bouvardin, 5-(N-methyl-L-tyrosine)- |
| Exact Mass | 756.348 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 756.348 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 756.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C40H48N6O9/c1-22-35(48)42-23(2)38(51)44(4)30(18-25-8-13-28(54-7)14-9-25)37(50)43-24(3)39(52)46(6)32-19-26-10-15-29(16-11-26)55-34-21-27(12-17-33(34)47)20-31(36(49)41-22)45(5)40(32)53/h8-17,21-24,30-32,47H,18-20H2,1-7H3,(H,41,49)(H,42,48)(H,43,50)/t22-,23-,24+,30-,31+,32+/m0/s1 |
| Smiles | C[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N([C@@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@H](C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)OC)C)C |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Oligopeptides |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18078747