Nimolicinol
PubChem CID: 184937
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| Compound Synonyms | Nimolicinol, 89366-02-9, CHEBI:67298, NSC 382016, (1s,4br,5r,6ar,10ar,10br,12ar)-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-3,4b,5,6,6a,7,8,10a,10b,11,12,12a-dodecahydro-1h-naphtho[2,1-f]isochromen-5-yl acetate, [(1S,4bR,5R,6aR,10aR,10bR,12aR)-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] acetate, ((1S,4bR,5R,6aR,10aR,10bR,12aR)-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho(2,1-f)isochromen-5-yl) acetate, (1S,4bR,5R,6aR,10aR,10bR,12aR)-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-3,4b,5,6,6a,7,8,10a,10b,11,12,12a-dodecahydro-1H-naphtho(2,1-f)isochromen-5-yl acetate, NSC382016, CHEMBL1774406, NSC-382016, Q27135756 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 103.0 |
| 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 | CC=O)O[C@@H]C[C@@H][C@][C@@H][C@]6C)C=CC=O)O[C@][C@@]6CC%10))C))O)cccoc5))))))))))))C)C=CC=O)C6C)C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C3CC(O)OC2C2CCOC2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,4bR,5R,6aR,10aR,10bR,12aR)-1-(furan-3-yl)-1-hydroxy-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 | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H34O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC3C4=CC(=O)OC(c5ccoc5)C4CCC32)C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VXKRRVRNHBWLTO-VBPYNQNZSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6071428571428571 |
| Logs | -4.602 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.036 |
| Synonyms | nimolicinol |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=CC, CC(=O)OC, c[C@]1(O)CC(C)=CC(=O)O1, coc |
| Compound Name | Nimolicinol |
| Prediction Hob Swissadme | 1.0 |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.165166885714288 |
| Inchi | InChI=1S/C28H34O7/c1-16(29)34-22-13-19-24(2,3)21(30)8-10-25(19,4)18-7-11-26(5)20(27(18,22)6)14-23(31)35-28(26,32)17-9-12-33-15-17/h8-10,12,14-15,18-19,22,32H,7,11,13H2,1-6H3/t18-,19+,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(C4=CC(=O)O[C@@]([C@@]4(CC3)C)(C5=COC=C5)O)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