Imperialine
PubChem CID: 442977
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| Compound Synonyms | Imperialine, sipeimine, 61825-98-7, Kashmirine, UNII-JKN43410XZ, JKN43410XZ, Cevan-6-one, 3,20-dihydroxy-, (3-beta,5-alpha,17-beta)-, (3-beta,5-alpha,17-beta)-3,20-Dihydroxycevan-6-one, NSC 282170, NSC-282170, (1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one, Cevan-6-one, 3,20-dihydroxy-, (3.beta.,5.alpha.,17.beta.)-, 3beta,20beta-dihydroxy-6-one-5alpha-cevanine, IMPERIALINE [MI], UNII-QUB07U6VTQ, Imperialin, (1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo(12.11.0.02,11.04,9.015,24.018,23)pentacosan-17-one, 3beta, 20-dihydroxy-5alpha-cevan-6-one, Benzo[7,8]fluoreno[2,1-b]quinolizine, cevan-6-one deriv., Kashmirine, NSC 282170Sipeimine, , Imperialine ,(S), MFCD00171661, Sipeimine (Standard), peiminine, (3beta,5alpha,17beta)-isomer, CHEMBL1623724, HY-N0696R, CHEBI:184104, DTXSID001031589, HY-N0696, BDBM50270727, s9233, AKOS001580849, CCG-269000, CS-3729, MS-27627, 1ST158064, NS00094271, SR-01000805467, SR-01000805467-3, Q17107392, CEVAN-6-ONE, 3,20-DIHYDROXY-, (3BETA,5ALPHA,17BETA)-, (3S,4aS,6aS,6bS,8aR,9S,9aS,12S,15aS,15bR,16aS,16bR)-3,9-dihydroxy-9,12,16b-trimethyldocosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinolin-5(1H)-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CC3C4CC5CCCCC5CC4CCC32)C2CCCCC12 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | O[C@H]CC[C@][C@H]C6)C=O)C[C@@H][C@@H]6C[C@@H][C@H]5CC[C@@H][C@H]6CNC[C@@H]C)CC[C@H]6[C@@]%10C)O)))))))))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C(CC3C4CN5CCCCC5CC4CCC32)C2CCCCC12 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Uniprot Id | O42275, P81908, n.a. |
| Iupac Name | (1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H43NO3 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CC3C4CN5CCCCC5CC4CCC32)C2CCCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQDIERHFZVCNRZ-LRCDAWNTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9629629629629628 |
| Logs | -4.176 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.345 |
| Synonyms | imperialine, kashimirine (imperialine), kashmirine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CN(C)C, CO |
| Compound Name | Imperialine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 429.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 429.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 429.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.9355486000000015 |
| Inchi | InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O |
| Nring | 6.0 |
| 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 Angelica Taiwaniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Caragana Stenophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Diospyros Lotus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Fritillaria Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Fritillaria Imperialis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Fritillaria Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Fritillaria Prezewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Fritillaria Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Fritillaria Taipaiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Fritillaria Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Fritillaria Unibracteata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Fritillaria Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Fritillaria Walujewii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Peucedanum Rubricaule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Pleurospermum Rivulorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Seseli Yunnanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Strophanthus Divaricatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all