RA VII
PubChem CID: 3034401
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| Compound Synonyms | RA VII, 86229-97-2, RA-VII, Methylether of TPC-A, UNII-HVM25O0351, HVM25O0351, 6-(3-Hydroxy-N,O-dimethyl-L-tyrosine)-5-(N-methyl-L-tyrosine)bouvardin, (1S,4R,7S,10S,13S,16S)-24-methoxy-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, Bouvardin, 6-(3-hydroxy-N,O-dimethyl-L-tyrosine)-5-(N-methyl-L-tyrosine)-, Ravii, CHEMBL289601, MBQKTLYFUYNAPZ-FEZMQHRXSA-N, DTXSID701006656, HY-P2045, RA-700, AKOS040747341, FS-7842, DA-57355, CS-0107588, Q27280126, 2,5,11-Trihydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2~18,21~.1~23,27~]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione, CYCLO(D-ALANYL-L-ALANYL-N,O-DIMETHYL-L-TYROSYL-L-ALANYL-N-METHYL-L-TYROSYL-3-HYDROXY-N,O-DIMETHYL-L-TYROSYL), CYCLIC (5->6)-ETHER |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 176.0 |
| Hydrogen Bond Donor Count | 3.0 |
| 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))))))ccc6OC |
| Heavy Atom Count | 56.0 |
| 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 | 1420.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4R,7S,10S,13S,16S)-24-methoxy-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 |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H50N6O9 |
| 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 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBQKTLYFUYNAPZ-FEZMQHRXSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4146341463414634 |
| Logs | -3.952 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.875 |
| Synonyms | cyclic hexapeptide ra-viis |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)NC, CN(C)C(C)=O, CNC(C)=O, cOC, cOc |
| Compound Name | RA VII |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.364 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.364 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 770.9 |
| 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 |
| Esol | -7.314937942857145 |
| Inchi | InChI=1S/C41H50N6O9/c1-23-36(48)43-24(2)39(51)45(4)31(19-26-9-14-29(54-7)15-10-26)38(50)44-25(3)40(52)47(6)33-20-27-11-16-30(17-12-27)56-35-22-28(13-18-34(35)55-8)21-32(37(49)42-23)46(5)41(33)53/h9-18,22-25,31-33H,19-21H2,1-8H3,(H,42,49)(H,43,48)(H,44,50)/t23-,24+,25+,31+,32+,33+/m1/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)OC)C)C)CC5=CC=C(C=C5)OC)C)C |
| Nring | 6.0 |
| 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:Source_db:cmaup_ingredients;npass_chem_all