Tinophylloloside
PubChem CID: 15694364
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| Compound Synonyms | Tinophylloloside, 102907-33-5, (-)-Tinophylloloside, 8-Deoxytinospinoside C, 8-epi-Tinospinoside A, methyl (2S,4aS,6aR,9R,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate, (2S)-2beta-(3-Furyl)-1,4,4aalpha,5,6,6a,9,10,10aalpha,10b-decahydro-6aalpha,10bbeta-dimethyl-4-oxo-9alpha-[(beta-D-glucopyran, ACon1_002296, (2S)-2beta-(3-Furyl)-1,4,4aalpha,5,6,6a,9,10,10aalpha,10b-decahydro-6aalpha,10bbeta-dimethyl-4-oxo-9alpha-[(beta-D-glucopyranosyl)oxy]-2H-naphtho[2,1-c]pyran-7-carboxylic acid methyl ester, AKOS040736429, NCGC00169979-01, BRD-K84939120-001-01-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)CC2C1CCC1CCC(CC3CCCCC3)CC12 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]C=CC=O)OC)))[C@][C@@H]C6)[C@]C)C[C@H]OC=O)[C@H]6CC%10)))))cccoc5)))))))))C))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC2C3CC(OC4CCCCO4)CCC3CCC12 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (2S,4aS,6aR,9R,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H36O11 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC2C1CCC1C=CC(OC3CCCCO3)CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MQTGQGFLTYWGDL-HMAXOINASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7037037037037037 |
| Logs | -3.656 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.324 |
| Synonyms | tinophylloloside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(=O)C(C)=CC, COC(C)=O, CO[C@@H](C)OC, coc |
| Compound Name | Tinophylloloside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 536.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.567427221052633 |
| Inchi | InChI=1S/C27H36O11/c1-26-6-4-15-24(33)37-17(13-5-7-35-12-13)10-27(15,2)19(26)9-14(8-16(26)23(32)34-3)36-25-22(31)21(30)20(29)18(11-28)38-25/h5,7-8,12,14-15,17-22,25,28-31H,4,6,9-11H2,1-3H3/t14-,15+,17-,18+,19+,20+,21-,22+,25+,26-,27+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3C(=O)O[C@@H](C[C@]3([C@@H]1C[C@H](C=C2C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)C5=COC=C5 |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Fibraurea Tinctoria (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Paratinospora Sagittata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Tinospora Capillipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all