Conessine
PubChem CID: 441082
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| Compound Synonyms | conessine, 546-06-5, Roquessine, Neriine, Conessin, Wrightine, Conessinum, Conesina, Conessine [INN], NSC 119994, Conesina [INN-Spanish], Conessinum [INN-Latin], EZ38J9BBDF, Konessin, 3beta-(Dimethylamino)con-5-ene, DTXSID6046000, CHEBI:27965, CONESSINE [MI], EINECS 208-897-2, N,N-dimethylcon-5-enin-3beta-amine, MFCD00016752, NSC-119994, BRN 4702160, (3-beta)-N,N-Dimethylcon-5-enin-3-amine, DTXCID4026000, 3beta-(Dimethylamino)con-5-enine, Conkurchine, N,18-dihydrotrimethyl-, Con-5-enine, 3beta-(dimethylamino)-, Conesina (INN-Spanish), Conessinum (INN-Latin), Con-5-enin-3-amine, N,N-dimethyl-, (3beta)-, (1R,2S,5S,6S,9R,12S,13R,16S)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine, Con-5-enine, 3.beta.-(dimethylamino)-, UNII-EZ38J9BBDF, NCGC00095844-01, (1R,2S,5S,6S,9R,12S,13R,16S)-N,N,6,7,13-pentamethyl-7-azapentacyclo(10.8.0.02,9.05,9.013,18)icos-18-en-16-amine, CAS-546-06-5, (+)-Conessine, Prestwick_692, ST066907, Prestwick0_000638, Prestwick1_000638, Prestwick2_000638, Prestwick3_000638, ConessineWrightine, Conessine, BSPBio_000636, BIDD:ER0525, SCHEMBL791146, SPBio_002855, BPBio1_000700, CHEMBL191703, GTPL8981, Conessine, >=97% (HPLC), BDBM27193, GLXC-26648, HMS1569P18, HMS2096P18, 3 beta-(dimethylamino)con-5-enine, Tox21_111531, MSK164242, AKOS024283367, Tox21_111531_1, FC57645, NCGC00092388-01, NCGC00092388-03, NCGC00092388-05, NCGC00092388-15, ((2S,5S,12S,16S,1R,9R,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.0<2,9>.0<5, 9>.0<13,18>]icos-18-en-16-yl)dimethylamine, MS-25590, (3beta)-N,N-dimethyl-con-5-enin-3-amine, Conkurchine, N,18-dihydrotrimethyl-(7CI), HY-107566, Con-5-enine, 3beta-(dimethylamino)-(8CI), NS00033145, C06545, F82154, A1-00780, Q5159518, Con-5-enin-3-amine, N,N-dimethyl-, (3beta)-(9CI), (1R,2S,5S,6S,9R,12S,13R,16S)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-18-en-16-amine, 208-897-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 6.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | CN[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5[C@@H]NC8)C))C)))))))))))))C6))C)))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a., Q9QYN8, Q9Y5N1, P18825, P35367, P25021, Q9H3N8, P08913, Q9JI35, P28593, P16473, P97697, P16050, P15917, O42275, P81908, Q9NUW8, Q9Y6L6, Q9NPD5, P27695, Q51487, P10275, P19838 |
| Iupac Name | (1R,2S,5S,6S,9R,12S,13R,16S)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT987, NPT224, NPT222, NPT210, NPT792 |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H40N2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPLGAQQQNWMVMM-MYAJQUOBSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.396 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.119 |
| Synonyms | conessine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CN(C)C |
| Compound Name | Conessine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.319 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 356.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.0529068 |
| Inchi | InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1 |
| Smiles | C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1C |
| Nring | 5.0 |
| 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 Alpinia Formosana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anisocycla Grandidieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Asparagus Setaceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bambusa Tulda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bidens Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Croton Balsamifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Diplospora Dubia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Elsholtzia Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Flindersia Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Funtumia Elastica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Haemanthus Tigrinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Heliotropium Angiospermum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Holarrhena Mitis (Plant) Rel Props:Reference:ISBN:9788185042084 - 14. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Leucas Volkensii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Mentha Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Papaver Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Pinus Bungeana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Piper Hostmannianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Prostanthera Prunelloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Protea Compacta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Rubus Moluccanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Typhonium Flagelliforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Vincetoxicum Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Wrightia Arborea (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042084