Petasinine
PubChem CID: 6440436
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| Compound Synonyms | Petasinine, 70474-33-8, 5F7O38APH6, [(1S,2R,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] (Z)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, (1S,2R,7aS)-hexahydro-1-(hydroxymethyl)-1H-pyrrolizin-2-yl ester, (2Z)-, (1S,2R,7AS)-1-(HYDROXYMETHYL)-HEXAHYDRO-1H-PYRROLIZIN-2-YL (2Z)-2-METHYLBUT-2-ENOATE, (Z)-2-Methyl-2-butenoic acid [(1S,2R,7aS)-hexahydro-1-hydroxymethyl-1H-pyrrolizin-2-yl] ester, UNII-5F7O38APH6, ANGELOYLPETASINECINE, PETASINECINE ANGELATE, CHEBI:173729, DTXSID601128893, AKOS040734489, Q27261961, (1S,2R,7aS)-Hexahydro-1-(hydroxymethyl)-1H-pyrrolizin-2-yl (2Z)-2-methyl-2-butenoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Indolizidine alkaloids, Pyrrolizidine alkaloids |
| Deep Smiles | OC[C@H][C@H]CN[C@H]5CCC5))))))OC=O)/C=CC))/C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Pyrrolizidines |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,2R,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H21NO3 |
| Scaffold Graph Node Bond Level | C1CC2CCCN2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HQARVRYBUBTANR-JTPMTOLCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7692307692307693 |
| Logs | -0.43 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.929 |
| Synonyms | petasinine |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, CN(C)C, CO |
| Compound Name | Petasinine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 239.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 239.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 239.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.8913529999999998 |
| Inchi | InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-12-7-14-6-4-5-11(14)10(12)8-15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1CN2CCC[C@H]2[C@H]1CO |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids, Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Armata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Adonis Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Astragalus Ernestii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bongardia Chrysogonum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Eragrostis Curvula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Reference:ISBN:9788185042138 - 8. Outgoing r'ship
FOUND_INto/from Fritillaria Meleagris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Isophysis Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Lonchocarpus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Matricaria Matricarioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Plantago Lundborgii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Sideritis Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Solanum Pseudoquina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all