7-Deacetyl-7-benzoylgedunin
PubChem CID: 52952112
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| Compound Synonyms | 7-Deacetyl-7-benzoylgedunin, CHEBI:67297, (4aR,6R,6aS,6bR,7aS,10R,10aS,12aR,12bR)-10-(furan-3-yl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydronaphtho[2,1-f]oxireno[d]isochromen-6-yl benzoate, ((1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo(9.8.0.02,4.02,8.012,17)nonadec-13-en-19-yl) benzoate, (4aR,6R,6aS,6bR,7aS,10R,10aS,12aR,12bR)-10-(furan-3-yl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydronaphtho(2,1-f)oxireno(d)isochromen-6-yl benzoate, [(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] benzoate, CHEMBL1774396, Q27135755, 78285-83-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 95.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)CC(CC(C)C1CCCCC1)C1C2CCC2C(C3CCCC3)CC(C)C3CC321 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=Ccccccc6))))))O[C@@H]C[C@H]CC)C)C=O)C=C[C@@]6[C@@H][C@]%10C)[C@@]O[C@@H]3C=O)O[C@H][C@@]7CC%11))C))cccoc5)))))))))))))C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(C1)CC(OC(O)C1CCCCC1)C1C2CCC2C(C3CCOC3)OC(O)C3OC231 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] benzoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H36O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(C1)CC(OC(=O)c1ccccc1)C1C2CCC2C(c3ccoc3)OC(=O)C3OC321 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJGQKVDLYYRRKR-VHSMAHMUSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5454545454545454 |
| Logs | -5.267 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.785 |
| Synonyms | 7-desacetyl-7-benzoyl-gedunin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)C=CC, C[C@]12CCOC(=O)[C@H]1O2, cC(=O)OC, coc |
| Compound Name | 7-Deacetyl-7-benzoylgedunin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 544.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.860692800000002 |
| Inchi | InChI=1S/C33H36O7/c1-29(2)22-17-24(38-27(35)19-9-7-6-8-10-19)32(5)21(30(22,3)14-12-23(29)34)11-15-31(4)25(20-13-16-37-18-20)39-28(36)26-33(31,32)40-26/h6-10,12-14,16,18,21-22,24-26H,11,15,17H2,1-5H3/t21-,22+,24-,25+,26-,30-,31+,32+,33-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)OC(=O)C7=CC=CC=C7)(C)C)C |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| 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