6,8-Dihydroxy-1,1-bis(3-methylbut-2-enyl)-3,4-dihydroxanthene-2,9-dione
PubChem CID: 132821921
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCCC3C(C)C2C1 |
| Deep Smiles | CC=CCCCC=CC)C))))C=O)CCcc6c=O)cco6)cccc6O)))O))))))))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCC2OC3CCCCC3C(O)C2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,8-dihydroxy-1,1-bis(3-methylbut-2-enyl)-3,4-dihydroxanthene-2,9-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H26O5 |
| Scaffold Graph Node Bond Level | O=C1CCc2oc3ccccc3c(=O)c2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RUATYZIIFOANLT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.391304347826087 |
| Logs | -3.172 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.183 |
| Synonyms | tomentonone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, c=O, cO, coc |
| Compound Name | 6,8-Dihydroxy-1,1-bis(3-methylbut-2-enyl)-3,4-dihydroxanthene-2,9-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 382.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.115812914285715 |
| Inchi | InChI=1S/C23H26O5/c1-13(2)7-9-23(10-8-14(3)4)19(26)6-5-17-21(23)22(27)20-16(25)11-15(24)12-18(20)28-17/h7-8,11-12,24-25H,5-6,9-10H2,1-4H3 |
| Smiles | CC(=CCC1(C(=O)CCC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)CC=C(C)C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Polyanthum (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Crocus Sieberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eugenia Myrcianthes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gynochthodes Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Jacobaea Persoonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Montanoa Karwinskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Salix Matsudana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Strychnos Decussata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Verbena Bonariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all