Gedunin
PubChem CID: 12004512
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| Compound Synonyms | gedunin, 2753-30-2, Gedunine, (-)-gedunin, NSC 113497, CHEBI:65954, (4aR,6R,6aS,6bR,7aS,10R,10aS,12aR,12bR)-10-(3-furyl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydrooxireno[c]phenanthro[1,2-d]pyran-6-yl acetate, Oxireno(c)phenanthro(1,2-d)pyran-3,8(3aH,4bH)-dione, 5-(acetyloxy)-1-(3-furanyl)-1,5,6,6a,7,10a,10b,11,12,12a-decahydro-4b,7,7,10a,12a-pentamethyl-,(1S,3aS,4aR,4bS,5R,6aR,10aR,10bR,12aS)-, (1S,3aS,4aR,4bS,5R,6aR,10aR,10bR,12aS)-1-(Furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-1,3,3a,4b,5,6,6a,7,8,10a,10b,11,12,12a-tetradecahydronaphtho[2,1-f]oxireno[2,3-d]isochromen-5-yl acetate, [(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] acetate, D-Homo-24-nor-17-oxachola-1,20,22-triene-3,16-dione, 7-(acetyloxy)-14,15:21,23-diepoxy-4,4,8-trimethyl-(5alpha,7alpha,13alpha,14beta,15beta,17aalpha)-, D-Homo-24-nor-17-oxachola-1,20,22-triene-3,16-dione, 7-(acetyloxy)-14,15:21,23-diepoxy-4,4,8-trimethyl-, (5alpha,7alpha,13alpha,14beta,15beta,17aalpha)-, VH4BN8F5Z5, DTXSID3041033, NSC-113497, ((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) acetate, (4aR,6R,6aS,6bR,7aS,10R,10aS,12aR,12bR)-10-(3-furyl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydrooxireno(c)phenanthro(1,2-d)pyran-6-yl acetate, 16,17-Seco-24-nor-5.alpha.,13.alpha.,14.beta.,17.alpha.-chola-1,20,22-trien-16-oic acid, 14,15.beta.:21,23-diepoxy-7.alpha.,17-dihydroxy-4,4,8-trimethyl-3-oxo-, 16,17-lactone, acetate, C28H34O7, D-Homo-24-nor-17-oxachola-1,20,22-triene-3,16-dione, 7-(acetyloxy)-14,15:21,23-diepoxy-4,4,8-trimethyl-, (5.alpha.,7.alpha.,13.alpha.,14.beta.,15.beta.,17a.alpha.)-, Gedunin, (1S,3aS,4aR,4bS,5R,6aR,10aR,10bR,12aS)-5-(Acetyloxy)-1-(3-furanyl)-1,5,6,6a,7,10a,10b,11,12,12a-decahydro-4b,7,7,10a,12a-pentamethyloxireno[c]phenanthro[1,2-d]pyran-3,8(3aH,4bH)-dione, Gedunine, NSC 113497, (5a,7a,13a,14ss,15ss,17aa)-7-(Acetyloxy)-14,15:21,23-diepoxy-4,4,8-trimethyl-D-homo-24-nor-17-oxachola-1,20,22-triene-3,16-dione, Gedunine\, (-)-gedunin, MLS000563507, SCHEMBL598969, CHEMBL465226, DTXCID1021033, GLXC-03958, HMS2218K19, HMS3413L14, HMS3677L14, 16,17-Seco-24-nor-5alpha,13alpha,14beta,17alpha-chola-1,20,22-trien-16-oic acid, 14,15beta:21,23-diepoxy-7alpha,17-dihydroxy-4,4,8-trimethyl-3-oxo-, 16,17-lactone, acetate, Oxireno(c)phenanthro(1,2-d)pyran-3,8(3aH,4bH)-dione, 5-(acetyloxy)-1-(3-furanyl)-1,5,6,6a,7,10a,10b,11,12,12a-decahydro-4b,7,7,10a,12a-pentamethyl-, (1S,3aS,4aR,4bS,5R,6aR,10aR,10bR,12aS)-, AKOS024457597, DA-63727, MS-28975, SMR000232316, XG161760, HY-107577, CS-0028900, G13062, SR-01000721401, A1-06837, SR-01000721401-2, BRD-K02703275-001-07-5, Q15917840, (4aR,6R,6aS,6bR,7aS,10S,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 acetate, 16,17-Seco-24-nor-5alpha,13alpha,14beta,17alpha-chola-1,20,22-trien-16-oic acid, 14,15beta:21,23-diepoxy-7alpha,17-dihydroxy-4,4,8-trimethyl-3-oxo-, 16,17-lactone, acetate (8CI), D-Homo-24-nor-17-oxachola-1,20,22-triene-3,16-dione, 7-(acetyloxy)-14,15:21,23-diepoxy-4,4,8-trimethyl-, (5alpha,7alpha,13alpha,14beta,15beta,17aalpha)-(9CI), d-Homo-24-nor-17-oxachola-20,22-diene-3,16-dione, 7-(acetyloxy)-14,15:21,23-diepoxy-4,4,8-trimethyl-, (5alpha,7alpha,13alpha,14beta,15beta,17aalpha)-, Spiro(oxirane-2,14'-(8-beta)podocarp(1)ene)-3-carboxylic acid, 13'-beta-(3-furylhydroxymethyl)-7'-alpha-hydroxy-8',13'-dimethyl-3'-oxo-, 3,13'-lactone, acetate, Spiro(oxirane-2,14'-(8beta)podocarpane)-3-carboxylic acid, 13'beta-(3-furylhydroxymethyl)-7'alpha-hydroxy-8',13'-dimethyl-3'-oxo-, 3,13'-lactone, acetate |
|---|---|
| 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(CCC3C2CCC2C(C4CCCC4)CC(C)C4CC423)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CC=O)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 | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C(C4CCOC4)OC(O)C4OC324)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P02545, Q16637, P10636, Q6W5P4, P51450, Q16236, Q96QE3, n.a., P9WMR3, P9WHJ3, P84022, O75496, Q99700, P43220, Q9NUW8, O75874, Q9Y6L6, Q9NPD5, Q03431, Q7BGE6, P0DTD1 |
| 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] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT483, NPT93, NPT51, NPT1416 |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H34O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC3C2CCC2C(c4ccoc4)OC(=O)C4OC423)C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YJXDGWUNRYLINJ-BHAPSIHVSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6785714285714286 |
| Logs | -4.391 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.588 |
| Synonyms | gedunin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=CC, CC(=O)OC, C[C@]12CCOC(=O)[C@H]1O2, coc |
| Compound Name | Gedunin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 482.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.398266885714287 |
| Inchi | InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22-,25-,26+,27+,28-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C |
| Nring | 4.0 |
| 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 Aglaia Lawii (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cedrela Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Garcinia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Khaya Grandifoliola (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all