Rubijervine
PubChem CID: 253295
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| Compound Synonyms | Rubijervine, Rubigervine, Rubijervin, 79-58-3, UNII-R55TZ5WMAQ, R55TZ5WMAQ, NSC76026, RUBIJERVINE [MI], NSC 76026, NSC-76026, Solanid-5-ene-3-beta,12-alpha-diol, BRN 0095345, DTXSID901016584, Solanid-5-ene-3beta,12alpha-diol, 5-21-05-00208 (Beilstein Handbook Reference), delta(sup 5)-3-beta,12-alpha-Dihydroxysolanidene, Solanid-5-ene-3.beta.,12.alpha.-diol, Rubijiervine, Solanid-5-ene-3,12-diol, (3-beta,12-alpha)-, Solanid-5-ene-3,12-diol, (3.beta.,12.alpha.)-, Solanid-5-en-3.beta.,12.alpha.-diol, Solanid-5-en-3beta,12alpha-diol, (1S,2R,7S,10R,11S,13S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo(12.10.0.02,11.05,10.015,23.017,22)tetracos-4-ene-7,13-diol, (1S,2R,7S,10R,11S,13S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene-7,13-diol, .delta.5-3-.beta.,12-.alpha.-Dihydroxysolanidene, Rubijervine (Rubigervine), SCHEMBL674130, CHEMBL1993702, CHEBI:232314, DTXCID101474774, NCI60_041674, Solanid-5-ene-3beta,12alpha-diol (8CI), delta5-3-beta,12-alpha-Dihydroxysolanidene, (3Beta,12alpha)-solanid-5-ene-3,12-diol, NS00094306, Solanid-5-ene-3, (3.beta.,12.alpha.)-, Solanid-5-ene-3,12-diol, (3beta,12alpha)-, Q27287812, WLN: T H6 F5 E5 B666 MN SUTJ A1 E1 GQ G1 K1 VQ |
|---|---|
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,7S,10R,11S,13S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene-7,13-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C27H43NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AANKDJLVHZQCFG-KVHNBARJSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.428 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.504 |
| Compound Name | Rubijervine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 413.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 413.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 413.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.390805200000001 |
| Inchi | InChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3([C@H](C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gloriosa Superba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Phyllanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Uncaria Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all