Molephantinin
PubChem CID: 5281485
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| Compound Synonyms | Molephantinin, CHEBI:6963, CHEMBL189129, C09513, Q27107376 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC2C(CCC1)CC(C)C2C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C/C=O)O[C@H]C/C=C/C=O)/C=C[C@@H][C@@H][C@@H]%10C=C)C=O)O5)))))O))/C)))))/C))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCCC(O)CCCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q04206, n.a. |
| Iupac Name | [(3aR,4S,6E,9Z,11S,11aS)-11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC=CC(=O)C=CCCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VUURQISRHJCAJY-CXRMMEALSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.45 |
| Logs | -3.275 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.112 |
| Synonyms | molephantinin |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=C/C(=O)/C=C(/C)C, C/C=C(C)C(=O)OC, C=C1CCOC1=O, CO |
| Compound Name | Molephantinin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.9160172000000006 |
| Inchi | InChI=1S/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-12(4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7+,11-6+,12-9-/t15-,16+,17-,18-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C/C(=C/C(=O)/C=C(\[C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)O)/C)/C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| 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:9780387706375; 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