Nimbidic acid
PubChem CID: 185704
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| Compound Synonyms | Salannic acid, Nimbidic acid, 29803-85-8, 2H,3H-Cyclopenta(d')naphtho(1,8-bc:2,3-b')difuran-6-acetic acid, 8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-3,5-dihydroxy-2a,5a,6a,7-tetramethyl-,(2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-, Salannate, DTXSID70952244, QMEMRUDWBPMCGJ-SRSHEJQUSA-N, [8-(Furan-3-yl)-3,5-dihydroxy-2a,5a,6a,7-tetramethyl-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-6-yl]acetic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CC4C(CC5CCCC6CCC4C65)C3C2)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | OC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)ccocc5))))))))))[C@H][C@@H][C@]6C)[C@@H]O)C[C@H][C@@]6C)CO9)))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2COC3C4OC5CC(C6CCOC6)CC5C4CC(C1)C23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 901.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | 2-[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-12,14-dihydroxy-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H34O7 |
| Scaffold Graph Node Bond Level | C1=C2C(CC1c1ccoc1)OC1C2CC2CCCC3COC1C32 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QMEMRUDWBPMCGJ-SRSHEJQUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7307692307692307 |
| Logs | -3.752 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.798 |
| Synonyms | nimbidic acid, salannic (nimbidic) acid, salannic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CC(C)=C(C)C, CO, COC, coc |
| Compound Name | Nimbidic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 458.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3909374121212137 |
| Inchi | InChI=1S/C26H34O7/c1-12-14(13-5-6-31-10-13)7-15-20(12)26(4)16(8-19(29)30)25(3)18(28)9-17(27)24(2)11-32-21(22(24)25)23(26)33-15/h5-6,10,14-18,21-23,27-28H,7-9,11H2,1-4H3,(H,29,30)/t14-,15-,16-,17-,18+,21-,22+,23-,24-,25+,26-/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[C@H]([C@@]6([C@@H]5[C@H]4OC6)C)O)O)C)CC(=O)O)C |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
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