Elephantin
PubChem CID: 442205
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| Compound Synonyms | Elephantin, CHEBI:520527, (1aR,1bS,4aR,5S,10R,11aR)-11a-methyl-4-methylidene-3,8-dioxodecahydro-10,7-(metheno)furo[2,3-f]oxireno[d]oxacycloundecin-5(8H)-yl 3-methylbut-2-enoate, [(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] 3-methylbut-2-enoate, 21899-50-3, NSC 102817, ((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) 3-methylbut-2-enoate, (1aR,1bS,4aR,5S,10R,11aR)-11a-methyl-4-methylidene-3,8-dioxodecahydro-10,7-(metheno)furo(2,3-f)oxireno(d)oxacycloundecin-5(8H)-yl 3-methylbut-2-enoate, CHEMBL399907, 2-Butenoic acid, 3-methyl-, 1a,2,3,7,8,8a,9,10,11a,11b-decahydro-1a-methyl-9-methylene-5,10-dioxo-5H-3,6-methenofuro(2,3-f)oxireno(d)oxacycloundecin-8-yl ester, (1aR-(1aR*,3R*,8S*,8aR*,11aS*,11bR*))-, C09402, Q27105162 |
|---|---|
| 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 | CC=CC=O)O[C@H]CC=C[C@H]OC5=O)))C[C@@][C@@H][C@@H][C@@H]%10C=C)C=O)O5)))))O3))C)))))))))))C |
| Heavy Atom Count | 27.0 |
| 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 | 803.0 |
| 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] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O7 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC1=CC(CC3OC32)OC1=O |
| Prediction Swissadme | 1.0 |
| Inchi Key | HSTUUCOYVIWGLJ-DXUAHVLSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.55 |
| Logs | -3.592 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.542 |
| Synonyms | elephantin |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(C)=CC(=O)OC, CC1=CCOC1=O, C[C@@]1(C)O[C@@H]1C |
| Compound Name | Elephantin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| 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 | -2.624711800000001 |
| Inchi | InChI=1S/C20H22O7/c1-9(2)5-14(21)25-13-7-11-6-12(24-19(11)23)8-20(4)17(27-20)16-15(13)10(3)18(22)26-16/h5-6,12-13,15-17H,3,7-8H2,1-2,4H3/t12-,13-,15+,16-,17+,20+/m0/s1 |
| Smiles | CC(=CC(=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)C |
| 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:9788172362300