Kurcholessine
PubChem CID: 20054951
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| Compound Synonyms | Kurcholessine, Kurcholessine [MI], UNII-993ECR9G0R, 993ECR9G0R, 6869-47-2, (3beta,4alpha,5alpha,7beta)-3-(Dimethylamino)-4-methyl-5-conanine-5,7-diol, Conanine-5,7-diol, 3-(dimethylamino)-4-methyl-, (3beta,4alpha,5alpha,7beta)-, Conanine-5,7-diol, 3-(dimethylamino)-4-methyl-, (3.beta.,4.alpha.,5.alpha.,7.beta.)-, (3.BETA.,4.ALPHA.,5.ALPHA.,7.BETA.)-3-(DIMETHYLAMINO)-4-METHYL-5-CONANINE-5,7-DIOL, (1S,2S,5S,6S,9R,12S,13R,16S,17R,18R,20S)-16-(dimethylamino)-6,7,13,17-tetramethyl-7-azapentacyclo(10.8.0.02,9.05,9.013,18)icosane-18,20-diol, (1S,2S,5S,6S,9R,12S,13R,16S,17R,18R,20S)-16-(dimethylamino)-6,7,13,17-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosane-18,20-diol, SCHEMBL5002310, Q27272162 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | O[C@H]C[C@@]O)[C@H]C)[C@H]CC[C@@]6[C@@H][C@@H]%10[C@@H]CC[C@H][C@]5CC9))CN[C@H]5C))C))))))))))C))))NC)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,5S,6S,9R,12S,13R,16S,17R,18R,20S)-16-(dimethylamino)-6,7,13,17-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosane-18,20-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H44N2O2 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OXOKQBJXPMVNLS-QTGGLPCTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -2.136 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.729 |
| Synonyms | kurcholessine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO |
| Compound Name | Kurcholessine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 404.6 |
| 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 | -4.620061800000001 |
| Inchi | InChI=1S/C25H44N2O2/c1-15-20(26(4)5)10-11-23(3)18-9-12-24-14-27(6)16(2)17(24)7-8-19(24)22(18)21(28)13-25(15,23)29/h15-22,28-29H,7-14H2,1-6H3/t15-,16+,17-,18+,19+,20+,21+,22-,23-,24+,25-/m1/s1 |
| Smiles | C[C@@H]1[C@H](CC[C@]2([C@]1(C[C@@H]([C@@H]3[C@@H]2CC[C@@]45[C@H]3CC[C@@H]4[C@@H](N(C5)C)C)O)O)C)N(C)C |
| Nring | 1.0 |
| 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 Elsholtzia Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Flindersia Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Haemanthus Tigrinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Heliotropium Angiospermum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Mentha Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Papaver Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Pinus Bungeana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Piper Hostmannianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Protea Compacta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Rubus Moluccanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Typhonium Flagelliforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all