Nimocinolide
PubChem CID: 6442906
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| Compound Synonyms | Nimocinolide, (+)-Nimocinolide, 104494-22-6, 24-Norchola-1,14,20(22)-trien-21-oic acid, 7-(acetyloxy)-6,23,23-trihydroxy-4,4,8-trimethyl-3-oxo-, gamma-lactone, (5alpha,6alpha,7alpha,13alpha,17alpha)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C4CC(CC(C)C4C)C23)C1 |
| Np Classifier Class | Apotirucallane triterpenoids |
| Deep Smiles | CC=O)O[C@@H][C@H]O)[C@@H][C@][C@@H]C6C)C=COC=O)/C=CCO)O)))/[C@@H][C@@]7CC%11))C))C6)))))))))C)C=CC=O)C6C)C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | CC1C(O)OC2CC1C1CCC3C4CCC(O)CC4CCC3C21 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(4S,5R,6R,11R,12R,15S,16R,17Z)-17-(2,2-dihydroxyethylidene)-5-hydroxy-3,7,7,11,15-pentamethyl-8,18-dioxo-19-oxapentacyclo[14.3.1.02,15.03,12.06,11]icosa-1,9-dien-4-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36O8 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2=C3C(CCC4C3CCC3CC(=O)C=CC34)C1C2 |
| Inchi Key | DXWTUXKPOPZWFZ-ROVBDAAOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | nimocinolide |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=CC, CC(=O)OC, CC1=C2C[C@H](C1)/C(=C/C(O)O)C(=O)O2, CO |
| Compound Name | Nimocinolide |
| Exact Mass | 500.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 500.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H36O8/c1-13(29)35-23-20(33)22-25(2,3)18(30)8-10-27(22,5)17-7-9-26(4)15-12-16(21(26)28(17,23)6)36-24(34)14(15)11-19(31)32/h8,10-11,15,17,19-20,22-23,31-33H,7,9,12H2,1-6H3/b14-11-/t15-,17+,20+,22-,23+,26-,27+,28?/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]([C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3C1(C4=C5C[C@H]([C@@]4(CC3)C)/C(=C/C(O)O)/C(=O)O5)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360818