[(1S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate
PubChem CID: 102004872
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| Compound Synonyms | Tussilagone, 104012-37-5, CHEMBL4800454, SCHEMBL26561950, AKOS037514872 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC(C)C2C1 |
| Np Classifier Class | Oplopane sesquiterpenoids |
| Deep Smiles | CC/C=C/C=O)O[C@@H]C[C@@H]CC)C))[C@H][C@H]C6=C))CC=O)[C@@H]5[C@@H]OC=O)C)))C)))))))))))))/C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CC(O)CC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H34O5 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CC(=O)CC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CFUPNMDNSQIWBB-IUYOBALFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6956521739130435 |
| Logs | -2.865 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.303 |
| Synonyms | tussilagone |
| Esol Class | Moderately soluble |
| Functional Groups | C/C(C)=C/C(=O)OC, C=C(C)C, CC(=O)OC, CC(C)=O |
| Compound Name | [(1S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 390.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.341424 |
| Inchi | InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15-,17-,18-,20+,22-,23-/m0/s1 |
| Smiles | CC/C(=C/C(=O)O[C@@H]1C[C@H]([C@H]2[C@H](C1=C)CC(=O)[C@@H]2[C@H](C)OC(=O)C)C(C)C)/C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all