6-Hydroxysandoricin
PubChem CID: 196858
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| Compound Synonyms | 6-Hydroxysandoricin, 133585-56-5, Sandoricin, 6-hydroxy-, methyl 2-[5,11-diacetyloxy-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate, D-Homo-24-nor-17-oxa-6,7-secochola-7,20,22-triene-6-carboxylic acid, 3,12-bis(acetyloxy)-1,14:21,23-diepoxy-6,15-dihydroxy-4,4-dimethyl-16-oxo-, methyl ester, (1alpha,3beta,5beta,6R,12alpha,13alpha,14beta,15beta,17aalpha)-, methyl 2-(5,11-diacetyloxy-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo(7.7.1.01,12.03,8)heptadecan-7-yl)-2-hydroxyacetate, DTXSID60928195, CHEBI:185400, 4-(Furan-3-yl)-1-hydroxy-8-(1-hydroxy-2-methoxy-2-oxoethyl)-4a,7a,9,9-tetramethyl-13-methylidene-2-oxododecahydro-4H-7,12a-methanopyrano[4,3-b][1]benzoxocine-5,10-diyl diacetate, methyl 2-[5,11-diacetyloxy-13-(uran-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC3C4CCCCC4CC2(C1)C3C |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)CCCC)CCCC6C)C))OC=O)C)))))OCC=C)C6CCC6C)COC=O)C%10O))))cccoc5)))))))OC=O)C))))))))))))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Constituent of Sandoricum koetjape (santol) |
| Scaffold Graph Node Level | CC1C2CCC3C(C4CCOC4)OC(O)CC13OC1CCCCC12 |
| Classyfire Subclass | Tetracarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-[5,11-diacetyloxy-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H40O12 |
| Scaffold Graph Node Bond Level | C=C1C2CCC3C(c4ccoc4)OC(=O)CC13OC1CCCCC12 |
| Inchi Key | NKHYHRMLCJNKHW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 6-Hydroxysandoricin, 6-hydroxysandoricin |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CO, COC, COC(C)=O, coc |
| Compound Name | 6-Hydroxysandoricin |
| Exact Mass | 604.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 604.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C31H40O12/c1-14-18-11-21(41-16(3)33)30(7)25(17-9-10-39-13-17)42-27(37)24(35)31(14,30)43-20-12-19(40-15(2)32)28(4,5)23(29(18,20)6)22(34)26(36)38-8/h9-10,13,18-25,34-35H,1,11-12H2,2-8H3 |
| Smiles | CC(=O)OC1CC2C(=C)C3(C1(C(OC(=O)C3O)C4=COC=C4)C)OC5C2(C(C(C(C5)OC(=O)C)(C)C)C(C(=O)OC)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Sandoricum Koetjape (Plant) Rel Props:Reference:ISBN:9788185042145