4,4a,9,10,10a,10b-Hexahydro-4-hydroxy-4a,10a-dimethyl-9-(3-furyl)-1,4-etheno-1H,3H-benzo[1,2-c
PubChem CID: 56678199
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| Compound Synonyms | 4,4a,9,10,10a,10b-Hexahydro-4-hydroxy-4a,10a-dimethyl-9-(3-furyl)-1,4-etheno-1H,3H-benzo[1,2-c |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC1C1CCC3C(C)CC(C4CCCC4)CC3C21 |
| Deep Smiles | O=COCCCC6=CCCC6CC=CC6O)C=O)O6)))))))C)))))C)))ccocc5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC2C1CCC1C3CCC(OC3O)C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadeca-8,15-diene-7,13-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O6 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC2C1=CCC1C3C=CC(OC3=O)C21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KVIOMDMYQSLLQA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -4.252 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.726 |
| Synonyms | fibleucin |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C(=O)OC, CC=CC, CO, COC(C)=O, coc |
| Compound Name | 4,4a,9,10,10a,10b-Hexahydro-4-hydroxy-4a,10a-dimethyl-9-(3-furyl)-1,4-etheno-1H,3H-benzo[1,2-c |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| 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 | -3.524426492307693 |
| Inchi | InChI=1S/C20H20O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h3-5,7-8,10,13-15,23H,6,9H2,1-2H3 |
| Smiles | CC12CC=C3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Capillipes (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Fibraurea Chloroleuca (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Fibraurea Recisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Fibraurea Tinctoria (Plant) Rel Props:Reference:ISBN:9788185042138 - 5. Outgoing r'ship
FOUND_INto/from Parabaena Sagittata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Paratinospora Sagittata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Tinospora Capillipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Tinospora Cordifolia (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Tinospora Craveniana (Plant) Rel Props:Reference: - 10. Outgoing r'ship
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FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Tinospora Smilacina (Plant) Rel Props:Reference: - 14. Outgoing r'ship
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