Tataramide B
PubChem CID: 100916556
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Tataramide B, 187655-56-7, FS-8125 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCCCC1)CCC1CCC2CC(C3CCCCC3)C(C(C)CCCC3CCCCC3)C2C1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | COccc/C=C/C=O)NCCcccccc6))O)))))))))))ccc6O[C@H][C@H]5C=O)NCCcccccc6))O))))))))))cccccc6)OC)))O |
| Heavy Atom Count | 46.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCC2OC(C3CCCCC3)C(C(O)NCCC3CCCCC3)C2C1)NCCC1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 994.0 |
| 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)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H36N2O8 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccc2c(c1)C(C(=O)NCCc1ccccc1)C(c1ccccc1)O2)NCCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DROXVBRNXCRUHP-WUVWWEHLSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.521 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.615 |
| Synonyms | tribulusamide a, tribulusamides a |
| Esol Class | Poorly soluble |
| Functional Groups | CNC(C)=O, c/C=C/C(=O)NC, cO, cOC |
| Compound Name | Tataramide B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.247 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 624.7 |
| 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 | -6.872964956521741 |
| Inchi | InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+/t33-,34-/m0/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@H]([C@H]2C(=O)NCCC3=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 Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Reference:ISBN:9788190595216