Deacetylnimbin
PubChem CID: 10505484
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| Compound Synonyms | Deacetylnimbin, 6-Deacetylnimbin, Desacetylnimbin, 18609-16-0, nimbic acid dimethyl ester, CHEBI:67305, methyl (2R,3aR,4aS,5R,5aR,6R,9aR,10S,10aR)-2-(furan-3-yl)-5-hydroxy-10-(2-methoxy-2-oxoethyl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta[b]naphtho[2,3-d]furan-6-carboxylate, methyl (2R,3aR,4aS,5R,5aR,6R,9aR,10S,10aR)-2-(furan-3-yl)-5-hydroxy-10-(2-methoxy-2-oxoethyl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta(b)naphtho(2,3-d)furan-6-carboxylate, Deacetylnimbin, Desacetylnimbin, CHEMBL1774398, Nimbin, O-de-acetyl derivative of, C28H34O9, HY-N3694, AKOS032948232, AT40288, FS-9346, DA-62791, FD176406, CS-0024075, AQ-152/43287164, Q27135761 |
|---|---|
| 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 | CC1CCCC2CC3CC4CC(C5CCCC5)CC4C3CC12 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)ccocc5))))))))))[C@@H][C@@H][C@]6C)C=O)C=C[C@@]6C)C=O)OC)))))))))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CC3OC4CC(C5CCOC5)CC4C3CC12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H34O8 |
| Scaffold Graph Node Bond Level | O=C1C=CCC2CC3OC4CC(c5ccoc5)C=C4C3CC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CTBHKOAPXBDFPX-PQYHCQQJSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6071428571428571 |
| Logs | -4.692 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.477 |
| Synonyms | deacetylnimbin, desacetylnimbin, nimbin, 6-deacetyl |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC=CC(C)=O, CO, COC, COC(C)=O, coc |
| Compound Name | Deacetylnimbin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 498.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 498.6 |
| 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 | -3.71522417777778 |
| Inchi | InChI=1S/C28H34O8/c1-14-16(15-8-10-35-13-15)11-17-21(14)28(4)18(12-20(30)33-5)27(3)19(29)7-9-26(2,25(32)34-6)23(27)22(31)24(28)36-17/h7-10,13,16-18,22-24,31H,11-12H2,1-6H3/t16-,17-,18-,22-,23+,24-,26-,27+,28-/m1/s1 |
| Smiles | CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4O)[C@](C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)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