Tribulusamide B
PubChem CID: 10394345
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| Compound Synonyms | Tribulusamide B, (2R,3S)-2-(4-Hydroxy-3-methoxyphenyl)-5-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide, Tribulusamide-b, (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-((E)-3-(2-(4-hydroxyphenyl)ethylamino)-3-oxoprop-1-enyl)-N-(2-(4-hydroxyphenyl)-2-oxoethyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCCCC1)CCC1CCC2CC(C3CCCCC3)C(C(C)CCC(C)C3CCCCC3)C2C1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | COccc/C=C/C=O)NCCcccccc6))O)))))))))))ccc6O[C@H][C@H]5C=O)NCC=O)cccccc6))O))))))))))cccccc6)OC)))O |
| Heavy Atom Count | 47.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCC2OC(C3CCCCC3)C(C(O)NCC(O)C3CCCCC3)C2C1)NCCC1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H34N2O9 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccc2c(c1)C(C(=O)NCC(=O)c1ccccc1)C(c1ccccc1)O2)NCCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVJJOSGFWYDEBL-HLCHFAOESA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1944444444444444 |
| Logs | -4.915 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.124 |
| Synonyms | tribulusamide b, tribulusamides b |
| Esol Class | Poorly soluble |
| Functional Groups | CNC(C)=O, c/C=C/C(=O)NC, cC(C)=O, cO, cOC |
| Compound Name | Tribulusamide B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.226 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 638.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.7120449404255345 |
| Inchi | InChI=1S/C36H34N2O9/c1-45-30-19-24(8-13-28(30)41)34-33(36(44)38-20-29(42)23-6-11-26(40)12-7-23)27-17-22(18-31(46-2)35(27)47-34)5-14-32(43)37-16-15-21-3-9-25(39)10-4-21/h3-14,17-19,33-34,39-41H,15-16,20H2,1-2H3,(H,37,43)(H,38,44)/b14-5+/t33-,34-/m0/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@H]([C@H]2C(=O)NCC(=O)C3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)/C=C/C(=O)NCCC5=CC=C(C=C5)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all