Elephantopin
PubChem CID: 442206
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| Compound Synonyms | Elephantopin, 13017-11-3, CHEBI:4773, [(1R,3R,5R,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate, NSC100046, NSC-100046, CHEMBL400927, SCHEMBL8401219, LMPR0103090004, NCI60_000002, C09403 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC1CCC1C(C)C(C)CC1C1CC1C2 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | O=CC=C)C))O[C@H]CC=C[C@H]OC5=O)))C[C@@][C@@H][C@@H][C@@H]%10C=C)C=O)O5)))))O3))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCC1CC(CC3OC32)OC1O |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3R,5R,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H20O7 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC1=CC(CC3OC32)OC1=O |
| Prediction Swissadme | 1.0 |
| Inchi Key | WIQOUTANBFOBPB-KIVXNUBRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.4 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.591 |
| Synonyms | elephantopin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(=O)OC, C=C1CCOC1=O, CC1=CCOC1=O, C[C@@]1(C)O[C@@H]1C |
| Compound Name | Elephantopin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 360.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.310944400000001 |
| Inchi | InChI=1S/C19H20O7/c1-8(2)16(20)24-12-6-10-5-11(23-18(10)22)7-19(4)15(26-19)14-13(12)9(3)17(21)25-14/h5,11-15H,1,3,6-7H2,2,4H3/t11-,12-,13+,14-,15+,19+/m0/s1 |
| Smiles | CC(=C)C(=O)O[C@H]1CC2=C[C@@H](C[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Elephantopus Scaber (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172362300