(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
PubChem CID: 72627
Connections displayed (default: 10).
Loading graph...
| 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 | O[C@H]CC[C@]C=CC[C@@H][C@@H]6C[C@H]O)[C@]C6C[C@H][C@@H]5[C@H]C)[C@@H]N5C[C@H]CC6))C))))))))))C))))))))C6))C |
| 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 | 749.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (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 |
| 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 | 0.0 |
| Inchi Key | AANKDJLVHZQCFG-LJTVCTDBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.925925925925926 |
| Rotatable Bond Count | 0.0 |
| Synonyms | rubijervine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO |
| Compound Name | (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 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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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)CC4[C@@]3([C@H](C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)O)C)C |
| 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 Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Veratrum Viride (Plant) Rel Props:Reference:ISBN:9788172362140