Phantomolin
PubChem CID: 5281493
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| Compound Synonyms | Phantomolin, 55306-08-6, BRN 1663128, CHEBI:8041, [(1S,2S,6R,7S,9Z,11S)-11-ethoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate, 2-Propenoic acid, 2-methyl-, 8-ethoxy-2,3,3a,4,5,8,11,11a-octahydro-6,10-dimethyl-3-methylene-2-oxo-8,11-epoxycyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4S*,6Z,8S*,11S*,11aS*))-, (3aR,4S,6Z,8S,11S,11aS)-8-ethoxy-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,11,11a-octahydro-8,11-epoxycyclodeca[b]furan-4-yl 2-methylprop-2-enoate, CHEMBL1172884, ((1S,2S,6R,7S,9Z,11S)-11-ethoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo(9.2.1.02,6)tetradeca-9,12-dien-7-yl) 2-methylprop-2-enoate, (3aR,4S,6Z,8S,11S,11aS)-8-ethoxy-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,11,11a-octahydro-8,11-epoxycyclodeca(b)furan-4-yl 2-methylprop-2-enoate, C09527, Q27107652 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCC(CCCCC2C1C)C3 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CCO[C@@]/C=C/C)C[C@@H][C@@H][C@@H][C@@H]O9)C=C%10)C)))OC=O)C5=C))))))OC=O)C=C)C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1C(O)OC2C3CCC(CCCCC12)O3 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,2S,6R,7S,9Z,11S)-11-ethoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C3C=CC(C=CCCC12)O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YNGLXZUKGYZCFL-YUZMFRNZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5238095238095238 |
| Rotatable Bond Count | 5.0 |
| Synonyms | phantomolin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(=O)OC, C=C1CCOC1=O, CO[C@]1(/C=C(C)C)C=C(C)CO1 |
| Compound Name | Phantomolin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.412784600000001 |
| Inchi | InChI=1S/C21H26O6/c1-7-24-21-9-12(4)8-15(25-19(22)11(2)3)16-14(6)20(23)26-18(16)17(27-21)13(5)10-21/h9-10,15-18H,2,6-8H2,1,3-5H3/b12-9-/t15-,16+,17-,18-,21-/m0/s1 |
| Smiles | CCO[C@@]12/C=C(\C[C@@H]([C@@H]3[C@@H]([C@@H](O1)C(=C2)C)OC(=O)C3=C)OC(=O)C(=C)C)/C |
| 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 Astragalus Caprinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Elephantopus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Elephantopus Scaber (Plant) Rel Props:Reference:ISBN:9788172362300 - 4. Outgoing r'ship
FOUND_INto/from Rotheca Serrata (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Staphylea Bumalda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all