Taxodione
PubChem CID: 73588
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| Compound Synonyms | Taxodione, Taxodion, Taxodione, (+)-, 19026-31-4, CHEBI:9419, W96G420HJX, (4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione, Podocarpa-7,9(11),13-triene-6,12-dione, 11-hydroxy-13-isopropyl-, 3,9-Phenanthrenedione, 4b,5,6,7,8,8a-hexahydro-4-hydroxy-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS-trans)-, (4bS,8aS)-4-hydroxy-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione, 3,9-Phenanthrenedione, 4b,5,6,7,8,8a-hexahydro-4-hydroxy-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS,8aS)-, AC1Q6CEN, AC1L2K4Y, UNII-W96G420HJX, [taxodione], NSC-122419, NSC 122419, 4p0x, TAXODIONE [MI], (+)-TAXODIONE, CHEMBL235195, SCHEMBL3847860, BDBM50528245, C09194, Q27108386, (4bS)-4-Hydroxy-2-isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a-hexahydrophenanthrene-3,9-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC(C)C3CCCCC3C2C1 |
| Np Classifier Class | Abeoabietane diterpenoids, Totarane diterpenoids |
| Deep Smiles | CCC=CC=CC=O)[C@@H][C@]C6=CC%10=O))O)))C)CCCC6C)C))))))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC(O)C3CCCCC3C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q9BUF5, Q09472 |
| Iupac Name | (4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H26O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=CC(=O)C3CCCCC3C2=C1 |
| Inchi Key | FNNZMRSRVYUVQT-AZUAARDMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | taxodione |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC2=CC(=O)CCC2=C(O)C1=O |
| Compound Name | Taxodione |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1 |
| Smiles | CC(C)C1=CC2=CC(=O)[C@@H]3[C@@](C2=C(C1=O)O)(CCCC3(C)C)C |
| 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 Premna Mollissima (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Taxodium Distichum (Plant) Rel Props:Source_db:npass_chem_all