Mahmoodin
PubChem CID: 126566
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| Compound Synonyms | Mahmoodin, 17-Glycolyldeoxygedunin, 140163-23-1, Gedunin, 17-glycolyldeoxy-, [(1R,4bR,5R,6aR,10aR,10bR,12aR)-1-(furan-3-yl)-1-(2-hydroxyethoxy)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] acetate, D-Home-24-nor-17-oxachola-1,14,20-22-tetraene-3,16-dione, 7-(acetyloxy)-21,23-epoxy-17a-(2-hydroxyethoxy)-4,4,8-trimethyl-, (5alpha,7alpha,13alpha,17aalpha)-, D-Homo-24-nor-17-oxachola-1,14,20,22-tetraene-3,16-dione, 7-(acetyloxy)-21,23-epoxy-17a-(2-hydroxyethoxy)-4,4,8-trimethyl-, (5alpha,7alpha,13alpha,17aalpha)-, CHEMBL488927, DTXSID30930725, 1-(Furan-3-yl)-1-(2-hydroxyethoxy)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-3,4b,5,6,6a,7,8,10a,10b,11,12,12a-dodecahydro-1H-phenanthro[2,1-c]pyran-5-yl acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CC(C)CC23)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | OCCO[C@]OC=O)C=C[C@@]6C)CC[C@H][C@@]6C)[C@H]OC=O)C)))C[C@@H][C@]6C)C=CC=O)C6C)C))))))))))))))))))ccocc5 |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C3CC(O)OC2C2CCOC2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,4bR,5R,6aR,10aR,10bR,12aR)-1-(furan-3-yl)-1-(2-hydroxyethoxy)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H38O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC3C4=CC(=O)OC(c5ccoc5)C4CCC32)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGUQPCAWIZIAKO-GALXXUDFSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6333333333333333 |
| Logs | -4.616 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.722 |
| Synonyms | mahmoodin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=CC, CC(=O)OC, CO, c[C@@]1(OC)CC(C)=CC(=O)O1, coc |
| Compound Name | Mahmoodin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 526.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.1374496210526335 |
| Inchi | InChI=1S/C30H38O8/c1-18(32)37-24-15-21-26(2,3)23(33)8-10-27(21,4)20-7-11-28(5)22(29(20,24)6)16-25(34)38-30(28,36-14-12-31)19-9-13-35-17-19/h8-10,13,16-17,20-21,24,31H,7,11-12,14-15H2,1-6H3/t20-,21+,24-,27-,28-,29-,30+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)O[C@]([C@@]4(CC3)C)(C5=COC=C5)OCCO)C)C |
| Nring | 5.0 |
| 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