Isorubijervine
PubChem CID: 99473
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| Compound Synonyms | Isorubijervine, UNII-E09X2254A7, E09X2254A7, ISORUBIJERVINE [MI], NSC 226131, NSC-226131, Solanid-5-ene-3,18-diol, (3beta)-, Solanid-5-ene-3,18-diol, (3.beta.)-, (1S,2R,7S,10R,11S,14R,15R,16S,17R,20S,23S)-14-(hydroxymethyl)-10,16,20-trimethyl-22-azahexacyclo(12.10.0.02,11.05,10.015,23.017,22)tetracos-4-en-7-ol, (1S,2R,7S,10R,11S,14R,15R,16S,17R,20S,23S)-14-(hydroxymethyl)-10,16,20-trimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol, SCHEMBL3203238, NS00094307, Solanid-5-ene-3,18-diol, (3beta)-(9CI), Q27276700 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C2CC2C3CCC4CCCCC4C3CCC12 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | OC[C@]CC[C@H][C@H][C@@H]6C[C@H][C@@H]9[C@H]C)[C@@H]N5C[C@H]CC6))C))))))))))CC=C[C@]6C)CC[C@@H]C6)O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C1CC1C2CC2CCCCN21 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,7S,10R,11S,14R,15R,16S,17R,20S,23S)-14-(hydroxymethyl)-10,16,20-trimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H43NO2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NMFWDNZLNHRNAT-SBEAXSITSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.828 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.416 |
| Synonyms | isorubijervine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO |
| Compound Name | Isorubijervine |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.287005200000001 |
| Inchi | InChI=1S/C27H43NO2/c1-16-4-7-23-17(2)25-24(28(23)14-16)13-22-20-6-5-18-12-19(30)8-10-26(18,3)21(20)9-11-27(22,25)15-29/h5,16-17,19-25,29-30H,4,6-15H2,1-3H3/t16-,17+,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(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)CO)C |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Uncaria Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Veratrum Viride (Plant) Rel Props:Reference:ISBN:9788172362140