[(2S,2'S,3R,4bS,8aS,9S,10S)-3,10-dihydroxy-2',4b,7,8-tetramethyl-1,4,6-trioxospiro[5,8a,9,10-tetrahydro-3H-phenanthrene-2,1'-cyclopropane]-9-yl] acetate
PubChem CID: 101317816
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC3C(C(C)CC4(CC4)C3C)C2C1 |
| Np Classifier Class | Cycloabietane diterpenoids |
| Deep Smiles | CC=O)O[C@@H][C@@H]O)C=C[C@@][C@@H]6C=CC)C=O)C6)))C)))C))C=O)[C@@H][C@]C6=O))C[C@@H]3C))))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3C(C(O)CC4(CC4)C3O)C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 941.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2S,2'S,3R,4bS,8aS,9S,10S)-3,10-dihydroxy-2',4b,7,8-tetramethyl-1,4,6-trioxospiro[5,8a,9,10-tetrahydro-3H-phenanthrene-2,1'-cyclopropane]-9-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H26O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CCC3=C(C(=O)CC4(CC4)C3=O)C2C1 |
| Inchi Key | USCKUXUXQDJZGI-IIHXGUGSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | plectrin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=C(C)C, CC(=O)OC, CC1=C(C)C(=O)CCC1=O, CO |
| Compound Name | [(2S,2'S,3R,4bS,8aS,9S,10S)-3,10-dihydroxy-2',4b,7,8-tetramethyl-1,4,6-trioxospiro[5,8a,9,10-tetrahydro-3H-phenanthrene-2,1'-cyclopropane]-9-yl] acetate |
| Exact Mass | 402.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 402.4 |
| 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 |
| Inchi | InChI=1S/C22H26O7/c1-8-6-22(8)19(27)13-15(17(26)20(22)28)21(5)7-12(24)9(2)10(3)14(21)18(16(13)25)29-11(4)23/h8,14,16,18,20,25,28H,6-7H2,1-5H3/t8-,14+,16-,18-,20-,21-,22+/m0/s1 |
| Smiles | C[C@H]1C[C@@]12[C@H](C(=O)C3=C(C2=O)[C@@H]([C@H]([C@@H]4[C@@]3(CC(=O)C(=C4C)C)C)OC(=O)C)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Forskohlii (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042114