Spiro(naphthalene-2(3H),2'(3'H)-naphtho(1,2-b)furan)-3,3',4'(3'aH)-trione, 1,5,6,6',7,7',8,8',8a,9',9'a,9'b-dodecahydro-6,7'-bis(1-hydroxy-1-methylethyl)-4,5',8a,9'a-tetramethyl-
PubChem CID: 101316738
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| Compound Synonyms | Carindone, 38045-62-4, Spiro(naphthalene-2(3H),2'(3'H)-naphtho(1,2-b)furan)-3,3',4'(3'aH)-trione, 1,5,6,6',7,7',8,8',8a,9',9'a,9'b-dodecahydro-6,7'-bis(1-hydroxy-1-methylethyl)-4,5',8a,9'a-tetramethyl-, Spiro[naphthalene-2(3H),2'(3'H)-naphtho[1,2-b]furan]-3,3',4'(3'aH)-trione, 1,5,6,6',7,7',8,8',8a,9',9'a,9'b-dodecahydro-6,7'-bis(1-hydroxy-1-methylethyl)-4,5',8a,9'a-tetramethyl-, CHEBI:168592, DTXSID401098864, 7,7'-bis(2-hydroxypropan-2-yl)-1',4'a,5,9a-tetramethylspiro[3a,6,7,8,9,9b-hexahydrobenzo[g][1]benzouran-2,3'-5,6,7,8-tetrahydro-4H-naphthalene]-2',3,4-trione, Spiro[naphthalene-2(3H),2a(2)(3a(2)H)-naphtho[1,2-b]furan]-3,3a(2),4a(2)(3a(2)aH)-trione, 1,5,6,6a(2),7,7a(2),8,8a(2),8a,9a(2),9a(2)a,9a(2)b-dodecahydro-6,7a(2)-bis(1-hydroxy-1-methylethyl)-4,5a(2),8a,9a(2)a-tetramethyl- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3(CC4CCCCC4CC3C)C(C)C12 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | O=CCC=O)COC5CC=C9C))CCCC6))CO)C)C)))))C))))CCC)CCCCC6=CC%10=O))C))))CO)C)C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Carissa carandas (karanda). Carindone is found in beverages and fruits. |
| Scaffold Graph Node Level | OC1CC2CCCCC2C2OC3(CC4CCCCC4CC3O)C(O)C12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,7'-bis(2-hydroxypropan-2-yl)-1',4'a,5,9a-tetramethylspiro[3a,6,7,8,9,9b-hexahydrobenzo[g][1]benzofuran-2,3'-5,6,7,8-tetrahydro-4H-naphthalene]-2',3,4-trione |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H44O6 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCCCC2C2OC3(CC4CCCCC4=CC3=O)C(=O)C12 |
| Inchi Key | SKUVBRVOKSCXDJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | carindone, carindone(c31-terpenoid) |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C(C)=C(C)C, CC(C)=O, CO, COC |
| Compound Name | Spiro(naphthalene-2(3H),2'(3'H)-naphtho(1,2-b)furan)-3,3',4'(3'aH)-trione, 1,5,6,6',7,7',8,8',8a,9',9'a,9'b-dodecahydro-6,7'-bis(1-hydroxy-1-methylethyl)-4,5',8a,9'a-tetramethyl- |
| Kingdom | Organic compounds |
| Exact Mass | 512.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 512.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H44O6/c1-16-21-14-19(28(5,6)36)10-12-30(21,8)26-22(23(16)32)25(34)31(37-26)15-29(7)11-9-18(27(3,4)35)13-20(29)17(2)24(31)33/h18-19,22,26,35-36H,9-15H2,1-8H3 |
| Smiles | CC1=C2CC(CCC2(C3C(C1=O)C(=O)C4(O3)CC5(CCC(CC5=C(C4=O)C)C(C)(C)O)C)C)C(C)(C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Carissa Carandas (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Carissa Spinarum (Plant) Rel Props:Reference:ISBN:9788185042114