Napellonine
PubChem CID: 120706
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| Compound Synonyms | Songorine, Napellonine, 509-24-0, 11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one, Bullatine G, 11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo(7.7.2.15,8.01,10.02,8.013,17)nonadecan-4-one, Napellonine, Bullatine G, Oprea1_838993, BCP25312, STL372872, AKOS025247984, DA-65929, A871408, (20R)-21-Ethyl-1alpha,15beta-dihydroxy-4-methyl-16-methylene-7alpha,20-cycloveatchan-12-one, Napellonine, Zongorine, (3R,6S,6aR,6bR,9R,11R,11aR,12R,12aR,14R)-1-Ethyldodecahydro-6,11-dihydroxy-3-methyl-10-methylene-12,3,6a-ethanylylidene-9,11a-methanoazuleno[2,1-b]azocin-8(9H)-one, Napellonin, Xuan-Wu 2, 11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.1?,?.0(1),(1)?.0(2),?.0(1)(3),(1)?]nonadecan-4-one, 11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.1~5,8~.0~1,10~.0~2,8~.0~13,17~]nonadecan-4-one (non-preferred name) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3(CC(C)C1C3)C1CC3C4CCCC32C1CC4 |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids |
| Deep Smiles | CCNCCC)CCCCC8CCC95))CC5CC=O)CC6)C=C)C7O)))))))))))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CC1C(O)CC2C12CCCC4CNC1C3CC42 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H31NO3 |
| Scaffold Graph Node Bond Level | C=C1CC23CC1C(=O)CC2C12CCCC4CNC1C3CC42 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CBOSLVQFGANWTL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8636363636363636 |
| Logs | -3.396 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.465 |
| Synonyms | napellonines |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CN(C)C, CO |
| Compound Name | Napellonine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 357.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 357.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6834628000000005 |
| Inchi | InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3 |
| Smiles | CCN1CC2(CCC(C34C2CC(C31)C56C4CC(=O)C(C5)C(=C)C6O)O)C |
| Nring | 6.0 |
| 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 Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aconitum Soongaricum (Plant) Rel Props:Reference:ISBN:9788185042053 - 6. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all