Peimisine
PubChem CID: 161294
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| Compound Synonyms | Peimisine, 19773-24-1, Ebeiensine, 139893-27-9, Spiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-5(6H)-one, 1,2,3,3'a,4,4',4a,5',6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3-hydroxy-3',6',10,11b-tetramethyl-, (2'R,3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,11aS,11bR)-, (3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one, Peimissine, Veratraman-6(5H)-one, 17,23-epoxy-3-hydroxy-, (3beta,5alpha,23beta)-, Pemissine, MFCD30207851, CHEMBL5421068, SCHEMBL20544867, DTXSID10930647, CHEBI:184086, KYELXPJVGNZIGC-GKFGJCLESA-N, HY-N0214, AKOS015888866, CS-3730, FP26783, AC-34008, AS-75344, DA-56673, 1ST178246, NS00094278, Veratraman-6(5H)-one, 17,23-epoxy-3-hydroxy-, (3beta)-, (2'R,3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,11aS,11bR)-1,2,3,3'a,4,4',4a,5',6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3-hydroxy-3',6',1 0,11b-tetramethylspiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-5(6H)-one, (3b)-17,23-Epoxy-3-hydroxyveratrama, (3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-1,2,3,3'a,4,4',4a,5',6,6',6a,6b,7,7',7'a,8,11,11a-octadecahydro-3'H-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridin]-5-one, (3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-1,2,3,3'a,4,4',4a,5,5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-icosahydro-3'H-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridin]-5-one, (3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]luorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-uro[3,2-b]pyridine]-5-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCC4(CC5CCCCC5C4)CC3CC2C2CCCCC12 |
| Np Classifier Class | Piperidine alkaloids, Steroidal alkaloids |
| Deep Smiles | O[C@H]CC[C@][C@H]C6)C=O)C[C@@H][C@@H]6CC=CC)[C@]CC[C@@H]96)))O[C@H][C@H][C@H]5C))NC[C@H]C6)C))))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCC4(CC3CC2C2CCCCC12)CC1NCCCC1O4 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H41NO3 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCC4(C=C3CC2C2CCCCC12)CC1NCCCC1O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYELXPJVGNZIGC-GKFGJCLESA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -4.406 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.164 |
| Synonyms | peimisine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=C(C)C, CC(C)=O, CNC, CO, COC |
| Compound Name | Peimisine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 427.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 427.309 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 427.6 |
| 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 | -4.204849400000001 |
| Inchi | InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14-,16+,17-,18+,20-,21-,22+,24+,25-,26+,27-/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids, Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Anhuiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Fritillaria Ebeiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Fritillaria Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Fritillaria Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Fritillaria Prezewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Fritillaria Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Fritillaria Siechuanica (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 Ichnocarpus Frutescens (Plant) Rel Props:Source_db:npass_chem_all