(2S,4aS,10aR)-2,5,6,8-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
PubChem CID: 101603223
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C)C2CCCCC2C2CCCCC12 |
| Np Classifier Class | Abeoabietane diterpenoids |
| Deep Smiles | O=CccO)cCC)C))ccc6[C@@][C@@H]C%10=O))CC)C)[C@H]CC6))O))))C)))O))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1C(O)C2CCCCC2C2CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4aS,10aR)-2,5,6,8-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O6 |
| Scaffold Graph Node Bond Level | O=C1C(=O)C2CCCCC2c2ccccc21 |
| Inchi Key | KYZIIBUTEUCONI-VTXLXBFVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | coleon t |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cC(=O)C(C)=O, cO |
| Compound Name | (2S,4aS,10aR)-2,5,6,8-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O6/c1-8(2)10-13(22)11-12(16(25)14(10)23)20(5)7-6-9(21)19(3,4)18(20)17(26)15(11)24/h8-9,18,21-23,25H,6-7H2,1-5H3/t9-,18-,20+/m0/s1 |
| Smiles | CC(C)C1=C(C2=C(C(=C1O)O)[C@]3(CC[C@@H](C([C@@H]3C(=O)C2=O)(C)C)O)C)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 Plectranthus Caninus (Plant) Rel Props:Reference:ISBN:9788185042084