(1R,2R,4S,5R,8S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one
PubChem CID: 100930478
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3(CC(C)C1C3)C1CC3C4CCC5CC4CC1C532 |
| Deep Smiles | CCN[C@@H][C@@H]C[C@H][C@@]5[C@H]OC9[C@]6C)CC6))))))[C@H][C@]6C[C@H]C=C)[C@H]5O)))C=O)C6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CC1C(O)CC2C12C4CCC5C(NC1C3CC52)O4 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,4S,5R,8S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H29NO3 |
| Scaffold Graph Node Bond Level | C=C1CC23CC1C(=O)CC2C12C4CCC5C(NC1C3CC52)O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YSSPOBAEOOLGAT-KXMRFWLFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.313 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.351 |
| Synonyms | songoramine |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CN(C)C(C)OC, CO |
| Compound Name | (1R,2R,4S,5R,8S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 355.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.215 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 355.5 |
| 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 | -2.9733636000000008 |
| Inchi | InChI=1S/C22H29NO3/c1-4-23-17-12-7-14-20(3)6-5-16(26-19(20)23)22(14,17)15-8-13(24)11-9-21(12,15)18(25)10(11)2/h11-12,14-19,25H,2,4-9H2,1,3H3/t11-,12+,14-,15-,16+,17-,18-,19?,20-,21+,22+/m1/s1 |
| Smiles | CCN1[C@@H]2[C@@H]3C[C@H]4[C@@]2([C@@H]5CC[C@]4(C1O5)C)[C@H]6[C@]37C[C@H](C(=C)[C@H]7O)C(=O)C6 |
| Nring | 9.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aconitum Napellus (Plant) Rel Props:Reference:ISBN:9788172363130 - 4. Outgoing r'ship
FOUND_INto/from Aconitum Soongaricum (Plant) Rel Props:Reference:ISBN:9788185042114 - 5. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all