Tussilagine
PubChem CID: 185071
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| Compound Synonyms | Tussilagine, 80151-77-5, UNII-N9VOG4YJ1H, N9VOG4YJ1H, 91108-33-7, TUSSILAGINE, (-)-, methyl (1S,2S,8S)-2-hydroxy-2-methyl-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate, C10411, 1H-Pyrrolizine-1-carboxylic acid, hexahydro-2-hydroxy-2-methyl-, methyl ester, (1S-(1alpha,2alpha,7aalpha))-, 1H-PYRROLIZINE-1-CARBOXYLIC ACID, HEXAHYDRO-2-HYDROXY-2-METHYL-, METHYL ESTER, (1S,2S,7AS)-, (-)-Isotussilagine, AC1L4G3Z, CTK5G8948, (-)-TUSSILAGINE, CHEBI:9782, DTXSID30919954, AKOS040734337, NS00094203, Q27108497, Methyl 2-hydroxy-2-methylhexahydro-1H-pyrrolizine-1-carboxylate, Methyl (1S,2S,7aS)-2-hydroxy-2-methylhexahydro-1H-pyrrolizine-1-carboxylate, (-)-(1S,2S,8S)-1.ALPHA.-(METHOXYCARBONYL)-2.ALPHA.-HYDROXY-2.BETA.-METHYL-1,2,3,5,6,8-HEXAHYDRO-7H-PYRROLIZINE, (-)-(1S,2S,8S)-1alpha-(METHOXYCARBONYL)-2alpha-HYDROXY-2beta-METHYL-1,2,3,5,6,8-HEXAHYDRO-7H-PYRROLIZINE, 1H-Pyrrolizine-1-carboxylic acid, hexahydro-2-hydroxy-2-methyl-, methyl ester, (1alpha,2beta,7aalpha))-(+-)-, 1H-PYRROLIZINE-1-CARBOXYLIC ACID, HEXAHYDRO-2-HYDROXY-2-METHYL-, METHYL ESTER, (1S-(1.ALPHA.,2.ALPHA.,7A.ALPHA.))- |
|---|---|
| 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 | Pyrrolizidine alkaloids |
| Deep Smiles | COC=O)[C@H][C@@H]CCCN5C[C@@]8C)O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Pyrrolizidines |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 256.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1S,2S,8S)-2-hydroxy-2-methyl-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H17NO3 |
| Scaffold Graph Node Bond Level | C1CC2CCCN2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LADVYSUMGRTFSZ-QXFUBDJGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -0.046 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.602 |
| Synonyms | tussilagine |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O |
| Compound Name | Tussilagine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 199.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 199.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 199.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.3024499999999999 |
| Inchi | InChI=1S/C10H17NO3/c1-10(13)6-11-5-3-4-7(11)8(10)9(12)14-2/h7-8,13H,3-6H2,1-2H3/t7-,8+,10+/m0/s1 |
| Smiles | C[C@]1(CN2CCC[C@H]2[C@@H]1C(=O)OC)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Arnica Montana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17226521 - 2. Outgoing r'ship
FOUND_INto/from Echinacea Angustifolia (Plant) Rel Props:Reference:ISBN:9780896038776 - 3. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all