Tracheloside
PubChem CID: 169511
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| Compound Synonyms | Tracheloside, 33464-71-0, CU15UC170Q, UNII-CU15UC170Q, (3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one, 8'-HYDROXYARCTIGENIN-4'-O-.BETA.-D-GLUCOSIDE, (3S,4S)-4-((3,4-DIMETHOXYPHENYL)METHYL)-3-((4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHOXYPHENYL)METHYL)DIHYDRO-3-HYDROXY-2(3H)-FURANONE, 2(3H)-FURANONE, 4-((3,4-DIMETHOXYPHENYL)METHYL)-3-((4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHOXYPHENYL)METHYL)DIHYDRO-3-HYDROXY-, (3S,4S)-, 2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)-3-((4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl)methyl)dihydro-3-hydroxy-, (3S-cis)-, (3S,4S)-4-((3,4-dimethoxyphenyl)methyl)-3-hydroxy-3-((3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl)oxolan-2-one, MFCD00870631, Tracheloside (Standard), CHEMBL4210495, CHEBI:68939, HY-N1507R, DTXSID30955094, HY-N1507, s3284, AKOS030573611, FT73996, AC-34426, AS-77033, DA-78568, CS-0017050, 8'-HYDROXYARCTIGENIN-4'-O-BETA-D-GLUCOSIDE, Q27137292, (3S,4S)-4-((3,4-DIMETHOXYPHENYL)METHYL)-3-((4-(BETA-D-GLUCOPYRANOSYLOXY)-3-METHOXYPHENYL)METHYL)DIHYDRO-3-HYDROXY-2(3H)-FURANONE, (3S,4S)-4-(3,4-Dimethoxybenzyl)-3-hydroxy-3-(3-methoxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzyl)dihydrofuran-2(3H)-one, 2(3H)-FURANONE, 4-((3,4-DIMETHOXYPHENYL)METHYL)-3-((4-(BETA-D-GLUCOPYRANOSYLOXY)-3-METHOXYPHENYL)METHYL)DIHYDRO-3-HYDROXY-, (3S,4S)-, 4-({4-[(3,4-Dimethoxyphenyl)methyl]-3-hydroxy-2-oxooxolan-3-yl}methyl)-2-methoxyphenyl hexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 5.0 |
| 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@@]O)C=O)OC[C@@H]5Ccccccc6)OC)))OC))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Lignan glycosides |
| Scaffold Graph Node Level | OC1OCC(CC2CCCCC2)C1CC1CCC(OC2CCCCO2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H34O12 |
| Scaffold Graph Node Bond Level | O=C1OCC(Cc2ccccc2)C1Cc1ccc(OC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWYAMIUSVGPFKS-CGLYQLBNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5185185185185185 |
| Logs | -3.357 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.432 |
| Synonyms | tracheloside, tracheloside (2-hydroxyactiin) |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, cOC, cO[C@@H](C)OC |
| Compound Name | Tracheloside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 550.6 |
| 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 | -3.4637457076923086 |
| Inchi | InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3/t16-,21+,22+,23-,24+,25+,27-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)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 Amberboa Ramosa (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1336605 - 3. Outgoing r'ship
FOUND_INto/from Carthamus Oxyacantha (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Trachelospermum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Trachelospermum Axillare (Plant) Rel Props:Reference:ISBN:9788185042145 - 7. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Trachelospermum Lucidum (Plant) Rel Props:Reference:ISBN:9780387706375