Songorine
PubChem CID: 71456946
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| Compound Synonyms | Songorine, Songorin, 509-24-0, Bullatine G, Bullatine, Xuan-Wu 2, Zongorine, Napellonine, NAPELLONIN, UNII-64E5D8C741, SONGORINE [MI], 64E5D8C741, BRN 0045107, 4-21-00-06538 (Beilstein Handbook Reference), (1R,2R,5R,7R,8R,9R,10R,13R,16S,17R)-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, 7,20-Cycloveatchan-12-one, 21-ethyl-1,15-dihydroxy-4-methyl-16-methylene, (1alpha,15beta)-, (1.ALPHA.,15.BETA.)-21-ETHYL-1,15-DIHYDROXY-4-METHYL-16-METHYLENE-7,20-CYCLOVEATCHAN-12-ONE, (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, 12,3,6A-ETHANYLYLIDENE-9,11A-METHANOAZULENO(2,1-B)AZOCIN-8(9H)-ONE, 1-ETHYLDODECAHYDRO-6,11-DIHYDROXY-3-METHYL-10-METHYLENE-, (3R,6S,6AR,6BR,9R,11R,11AR,12R,12AR,14R)-, 12,3,6A-ETHANYLYLIDENE-9,11A-METHANOAZULENO(2,1-B)AZOCIN-8(9H)-ONE, 1-ETHYLDODECAHYDRO-6,11-DIHYDROXY-3-METHYL-10-METHYLENE-, (3R-(3.ALPHA.,6.BETA.,6A.ALPHA.,6B.ALPHA.,9.BETA.,11.ALPHA.,11A.BETA.,12.ALPHA.,12A.BETA.,14R*))-, (E)-N-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(5-nitro-2-furyl)methanimine, (1R,2R,5R,7R,8R,9R,10R,13R,16S,17R)-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, Songorine (Napellonine), CHEMBL2165580, CHEBI:228854, HMS3886P14, s9065, CCG-268125, 1ST15197, FS145273, NS00094341, (1ALPHA,15BETA)-21-ETHYL-1,15-DIHYDROXY-4-METHYL-16-METHYLENE-7,20-CYCLOVEATCHAN-12-ONE, 12,3,6A-ETHANYLYLIDENE-9,11A-METHANOAZULENO(2,1-B)AZOCIN-8(9H)-ONE, 1-ETHYLDODECAHYDRO-6,11-DIHYDROXY-3-METHYL-10-METHYLENE-, (3R-(3ALPHA,6BETA,6AALPHA,6BALPHA,9BETA,11ALPHA,11ABETA,12ALPHA,12ABETA,14R*))- |
|---|---|
| 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 | CCNC[C@]C)CC[C@@H][C@][C@H]8[C@H]C[C@H]95))[C@][C@H]5CC=O)[C@H]C6)C=C)[C@H]7O)))))))))))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 | 10.0 |
| Uniprot Id | O42275, P81908 |
| Iupac Name | (1R,2R,5R,7R,8R,9R,10R,13R,16S,17R)-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-DVPYZRQCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8636363636363636 |
| Logs | -3.556 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.147 |
| Synonyms | bullatine, songorine |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CN(C)C, CO |
| Compound Name | Songorine |
| 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 | -2.683462800000001 |
| 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/t12-,13+,15-,16-,17+,18-,19-,20+,21+,22+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4CC(=O)[C@H](C5)C(=C)[C@H]6O)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 Brachypodum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Bullatifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aconitum Ciliare (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Aconitum Lethale (Plant) Rel Props:Reference:ISBN:9788185042145 - 8. Outgoing r'ship
FOUND_INto/from Aconitum Napellus (Plant) Rel Props:Reference:ISBN:9788172363130 - 9. Outgoing r'ship
FOUND_INto/from Aconitum Soongaricum (Plant) Rel Props:Reference:ISBN:9788185042114 - 10. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all