4a,5,6,7-tetrahydroxy-4,4,7,11b-tetramethyl-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-1-one
PubChem CID: 71440416
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCC3CC4CCCC4CC3C12 |
| Np Classifier Class | Cassane diterpenoids |
| Deep Smiles | OCCCCccC6C)O))cco5))))))CCC6O))O)CC)C)CCC6=O))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CCC3CC4CCOC4CC3C12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4a,5,6,7-tetrahydroxy-4,4,7,11b-tetramethyl-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O6 |
| Scaffold Graph Node Bond Level | O=C1CCCC2CCC3Cc4ccoc4CC3C12 |
| Inchi Key | DJANTOIZZWTJKS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | beta-caesalpin, caesalpin beta |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, coc |
| Compound Name | 4a,5,6,7-tetrahydroxy-4,4,7,11b-tetramethyl-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-1-one |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O6/c1-17(2)7-5-13(21)18(3)11-9-12-10(6-8-26-12)19(4,24)14(11)15(22)16(23)20(17,18)25/h6,8,11,14-16,22-25H,5,7,9H2,1-4H3 |
| Smiles | CC1(CCC(=O)C2(C1(C(C(C3C2CC4=C(C3(C)O)C=CO4)O)O)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Bonduc (Plant) Rel Props:Reference:ISBN:9788171360536