Veratrosine
PubChem CID: 23616879
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| Compound Synonyms | VERATROSINE, 475-00-3, Veratramine 3-glycoside, Veratramine 3-glucoside, Veratramine, 3-glucoside, UNII-4IU7YM4FUK, 4IU7YM4FUK, Veratramine-beta-D-glucoside, HSDB 3546, VERATROSINE [HSDB], BRN 0071979, (2R,3R,4S,5S,6R)-2-[[(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, VERATRAMINE 3-O-GLUCOSIDE, 4-21-00-02386 (Beilstein Handbook Reference), beta-D-Glucopyranoside, (3-beta,23-beta)-14,15,16,17-tetradehydro-23-hydroxyveratraman-3-yl, beta-D-Glucopyranoside, (3beta,23beta)-14,15,16,17-tetradehydro-23-hydroxyveratraman-3-yl, .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,23.BETA.)-14,15,16,17-TETRADEHYDRO-23-HYDROXYVERATRAMAN-3-YL, (2R,3R,4S,5S,6R)-2-(((3S,6aR,11aS,11bR)-9-((1S)-1-((2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl)ethyl)-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo(a)fluoren-3-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, Veratramine 3glycoside, Veratramine, 3glucoside, VeratraminebetaDglucoside, DTXSID101032273, HY-N6243, AKOS040760128, AC-34439, DA-68563, MS-30315, 1ST169390, CS-0032776, G13016, Q27259663, betaDGlucopyranoside, (3beta,23beta)14,15,16,17tetradehydro23hydroxyveratraman3yl, 2-[[(6aR,11aS)-9-[(1S)-1-[(2S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC3C(C2)CC2C4CCC(CC5CCCCC5)CC4CCC32)CC1 |
| Np Classifier Class | Piperidine alkaloids, Steroidal alkaloids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6Ccc5cccc6C))[C@@H][C@@H]NC[C@H]C[C@H]6O)))C)))))C))))))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Fluorenes |
| Scaffold Graph Node Level | C1CCC(CC2CCC3C(C2)CC2C4CCC(OC5CCCCO5)CC4CCC32)NC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 962.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H49NO7 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCCCO3)CCC2C2Cc3cc(CC4CCCCN4)ccc3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXQHVBNTINGJJR-NIFRNHPISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7575757575757576 |
| Logs | -3.452 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.853 |
| Synonyms | veratrosine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CNC, CO, CO[C@@H](C)OC |
| Compound Name | Veratrosine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 571.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 571.351 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 571.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.889373682926831 |
| Inchi | InChI=1S/C33H49NO7/c1-16-11-26(36)28(34-14-16)18(3)21-7-8-22-23-6-5-19-12-20(9-10-33(19,4)25(23)13-24(22)17(21)2)40-32-31(39)30(38)29(37)27(15-35)41-32/h5,7-8,16,18,20,23,25-32,34-39H,6,9-15H2,1-4H3/t16-,18-,20-,23-,25-,26+,27+,28-,29+,30-,31+,32+,33-/m0/s1 |
| Smiles | C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids, Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Veratrum Viride (Plant) Rel Props:Reference:ISBN:9788172362140