Pteropodine
PubChem CID: 10429112
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| Compound Synonyms | Pteropodine, Uncarine c, 5629-60-7, UNII-W24PZJ9QRZ, W24PZJ9QRZ, PTEROPODIN, UNCARINEC, ALLO-PTEROPODINE, UNCARIN C, NSC 113093, CHEBI:81203, NSC-113093, methyl (1S,4aS,5aS,6R,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate, Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (19alpha,20alpha)-, (1'S,3R,4'aS,5'aS,10'aS)-1,2,5',5'a,7',8',10',10'a-octahydro-1'-methyl-2-oxospiro(3H-indole-3,6'(4'aH)-(1H)pyrano(3,4-f)indolizine)-4'-carboxylic acid methyl ester, SMR000232338, Uncarin C, Uncarine C, allo-Pteropodine, Pteropodine\, Uncarin C\,, MLS000563444, MLS000728612, CHEMBL1449034, DTXSID101319093, HMS2204B03, HY-N4156, AKOS040760654, DA-77215, FP137500, CS-0032249, C17595, Q27155148, PTEROPOIDINE (UNCARINE C) (CONSTITUENT OF CAT'S CLAW), PTEROPOIDINE (UNCARINE C) (CONSTITUENT OF CAT'S CLAW) [DSC], METHYL (19alpha,20alpha)-19-METHYL-2-OXOFORMOSANAN-16-CARBOXYLATE, FORMOSANAN-16-CARBOXYLIC ACID, 19-METHYL-2-OXO-, METHYL ESTER, (19alpha,20alpha), METHYL (19.ALPHA.,20.ALPHA.)-19-METHYL-2-OXOFORMOSANAN-16-CARBOXYLATE, (1'S,3R,4a'S,5a'S,10a'S)-methyl 1'-methyl-2-oxo-1',4a',5',5a',7',8',10',10a'-octahydrospiro[indoline-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate, FORMOSANAN-16-CARBOXYLIC ACID, 19-METHYL-2-OXO-, METHYL ESTER, (19.ALPHA.,20.ALPHA.) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12 |
| Np Classifier Class | Corynanthe type, Simple indole alkaloids |
| Deep Smiles | COC=O)C=CO[C@H][C@H][C@@H]6C[C@@H]NC6)CC[C@]5C=O)Ncc5cccc6))))))))))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Indolizidines |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12CCN1CC3COCCC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P42858, P00352, P10253, P83916, O75496, P37840, P27695 |
| Iupac Name | methyl (1S,4aS,5aS,6R,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT1197, NPT94, NPT60 |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24N2O4 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12CCN1CC3COC=CC3CC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JMIAZDVHNCCPDM-QLMFUGSGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5238095238095238 |
| Logs | -3.569 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.51 |
| Synonyms | pteropodine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(=O)C(C)=COC, cNC(C)=O |
| Compound Name | Pteropodine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.391478644444445 |
| Inchi | InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18-,21+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Corchorus Capsularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hamelia Patens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Mitragyna Parvifolia (Plant) Rel Props:Reference:ISBN:9780387706375 - 5. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rumex Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Uncaria Homomalla (Plant) Rel Props:Reference:ISBN:9788185042084 - 8. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Uncaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Uncaria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all