Traxillaside
PubChem CID: 10030789
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| Compound Synonyms | Traxillaside, 149415-62-3, (3R,4R)-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one, HY-N7284, DA-58706, CS-0113096, (3R,4R)-3-(3-Methoxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzyl)-4-(3,4,5-trimethoxybenzyl)dihydrofuran-2(3H)-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(CC2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6OC))))C[C@H]C=O)OC[C@@H]5CcccOC))ccc6)OC)))OC))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Lignan glycosides |
| Scaffold Graph Node Level | OC1OCC(CC2CCCCC2)C1CC1CCC(OC2CCCCO2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3R,4R)-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36O12 |
| Scaffold Graph Node Bond Level | O=C1OCC(Cc2ccccc2)C1Cc1ccc(OC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPSLAOALYPCJBD-XMCPWRAQSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5357142857142857 |
| Logs | -3.993 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.372 |
| Synonyms | traxillaside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, cOC, cO[C@@H](C)OC |
| Compound Name | Traxillaside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 564.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.9389208000000013 |
| Inchi | InChI=1S/C28H36O12/c1-34-19-9-14(5-6-18(19)39-28-25(32)24(31)23(30)22(12-29)40-28)8-17-16(13-38-27(17)33)7-15-10-20(35-2)26(37-4)21(11-15)36-3/h5-6,9-11,16-17,22-25,28-32H,7-8,12-13H2,1-4H3/t16-,17+,22+,23+,24-,25+,28+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Torreya Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Trachelospermum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Trachelospermum Axillare (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all