3-Deacetylsalannin
PubChem CID: 14458886
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| Compound Synonyms | Deacetylsalannin, 3-Deacetylsalannin, 1110-56-1, DESACETYL SALANNIN, CHEBI:67311, C32H42O8, Desacetylsalannin, 3-Desacetylsalannin, CHEMBL2270444, DTXSID201316747, 2H,3H-Cyclopenta[d']naphtho[1,8-bc:2,3-b']difuran-6-acetic acid, 8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-3-hydroxy-2a,5a,6a,7-tetramethyl-5-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]-, methyl ester, (2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-, HY-N3698, BDBM50495949, AKOS040761580, AT40291, FS-9395, DA-62733, FD176408, CS-0024079, Q27135767, (2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-8-(furan-3-yl)-3-hydroxy-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-5-yl (2E)-2-methylbut-2-enoate, [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate, 2H,3H-Cyclopenta[d']naphtho[1,8-bc:2,3-b']difuran-6-acetic acid, 8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-3-hydroxy-2a,5a,6a,7-tetramethyl-5-[(2-methyl-1-oxo-2-butenyl)oxy]-, methyl ester, [2aR-[2a,3,5(E),5a,6,6a,8,9a,10a,10b,10c]], Desacetyl salannin, (2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-8-(furan-3-yl)-3-hydroxy-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-2s,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-5-yl (2E)-2-methylbut-2-enoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CC4C(CC5CCCC6CCC4C65)C3C2)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@@H][C@@]C)[C@@H]OC=O)/C=C/C))/C))))C[C@H][C@@][C@@H]6[C@H][C@@H][C@@]%10C)C=CC)[C@@H]C[C@H]5O8)))cccoc5))))))))))OC5))))C))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2COC3C4OC5CC(C6CCOC6)CC5C4CC(C1)C23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P07900 |
| Iupac Name | [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H42O8 |
| Scaffold Graph Node Bond Level | C1=C2C(CC1c1ccoc1)OC1C2CC2CCCC3COC1C32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJNRBOGIPLCVIM-LJEOTECVSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6875 |
| Logs | -5.058 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.027 |
| Synonyms | 3-desacetyl-salanin, 3-desacetylsalannin, salannin, 3-deacetyl, salannin, deacetyl |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(C)=C(C)C, CO, COC, COC(C)=O, coc |
| Compound Name | 3-Deacetylsalannin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 554.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.026316000000002 |
| Inchi | InChI=1S/C32H42O8/c1-8-16(2)29(35)40-23-13-22(33)30(4)15-38-26-27(30)31(23,5)21(12-24(34)36-7)32(6)25-17(3)19(18-9-10-37-14-18)11-20(25)39-28(26)32/h8-10,14,19-23,26-28,33H,11-13,15H2,1-7H3/b16-8+/t19-,20-,21-,22-,23+,26-,27+,28-,30-,31+,32-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all