Robustol
PubChem CID: 634353
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | robustol, 2-oxatricyclo(20.2.2.13,7)heptacosa-1(24),3(27),4,6,22,25-hexaene-5,24,25-triol, 2-oxatricyclo[20.2.2.13,7]heptacosa-1(24),3(27),4,6,22,25-hexaene-5,24,25-triol, CHEMBL218660, ORJQIEGXRFXFHY-UHFFFAOYSA-N, 2-Oxatricyclo[20.2.2.1(3,7)]heptacosa-3,5,7(27),22,24,25-hexaene-5,24,25-triol, 27825-37-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCCCCC2CCCC(C2)CC2CCC(CCCCCC1)CC2 |
| Deep Smiles | OcccCCCCCCCCCCCCCCccccOcc%24)c%22)))cO)c6)))O |
| Heavy Atom Count | 30.0 |
| Scaffold Graph Node Level | C1CCCCCCCC2CCCC(C2)OC2CCC(CCCCCC1)CC2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-oxatricyclo[20.2.2.13,7]heptacosa-1(24),3(27),4,6,22,25-hexaene-5,24,25-triol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 9.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H36O4 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1ccc(cc1)CCCCCCCCCCCCCC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ORJQIEGXRFXFHY-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5384615384615384 |
| Logs | -3.198 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.583 |
| Synonyms | robustol |
| Esol Class | Poorly soluble |
| Functional Groups | cO, cOc |
| Compound Name | Robustol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 412.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.258034000000003 |
| Inchi | InChI=1S/C26H36O4/c27-22-15-20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-17-24(28)26(25(29)18-21)30-23(16-20)19-22/h15-19,27-29H,1-14H2 |
| Smiles | C1CCCCCCCC2=CC(=C(C(=C2)O)OC3=CC(=CC(=C3)O)CCCCCC1)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Cacalia Robusta (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Cinchona Robusta (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Derris Robusta (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Embelia Robusta (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Eria Robusta (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Eucalyptus Robusta (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Leea Robusta (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Machilus Robusta (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Shorea Robusta (Plant) Rel Props:Reference: