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Miltirone

PubChem CID: 160142

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Compound Synonyms Miltirone, 27210-57-7, Miltiron, Rosmariquinone, 8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione, CHEMBL45830, CHEBI:34851, 5,6,7,8-Tetrahydro-8,8-dimethyl-2-(1-methylethyl)-3,4-phenanthrenedione, NSC639662, Miltirone, NSC 639662, Rosmariquinone, 2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione, 8,8-dimethyl-2-(propan-2-yl)-3,4,5,6,7,8-hexahydrophenanthrene-3,4-dione, MFCD00238644, NSC 639662, 2-Isopropyl-8,8-dimethyl-5,6,7,8-tetrahydro-3,4-phenanthrenedione, SCHEMBL13568178, DTXSID20181683, FEFAIBOZOKSLJR-UHFFFAOYSA-N, HY-N1951, 5,6,7,8-tetrahydro-8,8-dimethyl-2-isopropyl-3,4-phenanthrenedione, BDBM50009219, AKOS015909796, FM26008, NSC-639662, AC-34173, DA-75547, MS-24015, NCI60_013161, CS-0018262, 20-Nor-5,7,9,13-abietatetraene-11,12-dione, Q27116297, 2-isopropyl-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione, 5,6,7,8-Tetrahydro-2-isopropyl-8,8-dimethyl-3,4-phenanthraquinone, 3,4-Phenanthrenedione, 5,6,7,8-tetrahydro-8,8-dimethyl-2-(1-methylethyl)-, 5,6,7,8-Tetrahydro-8,8-dimethyl-2-(1-methylethyl)-3,4-phenanthrenedione, 9CI, miltirone, 2-Isopropyl-8,8-dimethyl-5,6,7,8-tetrahydro-phenanthrene-3,4-dione, 5,6,7,8-Tetrahydro-8,8-dimethyl-2-(1-methylethyl)-3,4-phenanthrenedione, 5,6,7,8-Tetrahydro-2-isopropyl-8,8-dimethyl-3,4-phenanthrene dione, Miltiron
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 34.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CCC3CCCCC3C2C1C
Np Classifier Class Abietane diterpenoids
Deep Smiles CCC=Ccccccc6C=O)C%10=O))))CCCC6C)C))))))))))))C
Heavy Atom Count 21.0
Classyfire Class Prenol lipids
Description Constituent of roots of Salvia miltiorrhiza (Chinese sage)and is) also present in leaves of rosemary (Rosmarinus officinalis). Antioxidant. Miltirone is found in herbs and spices, rosemary, and common sage.
Scaffold Graph Node Level OC1CCC2CCC3CCCCC3C2C1O
Classyfire Subclass Diterpenoids
Isotope Atom Count 0.0
Molecular Complexity 498.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P22300, P30304, P0C6U8, P00784, Q9YQ12, O00748, P22303, P23141, P08183, n.a., P06276
Iupac Name 8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT203, NPT166
Xlogp 4.9
Superclass Lipids and lipid-like molecules
Subclass Diterpenoids
Gsk 4 400 Rule False
Molecular Formula C19H22O2
Scaffold Graph Node Bond Level O=C1C=Cc2ccc3c(c2C1=O)CCCC3
Prediction Swissadme 1.0
Inchi Key FEFAIBOZOKSLJR-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.4736842105263157
Logs -6.689
Rotatable Bond Count 1.0
State Solid
Logd 4.157
Synonyms 20-Nor-5,7,9,13-abietatetraene-11,12-dione, 5,6,7,8-Tetrahydro-2-isopropyl-8,8-dimethyl-3,4-phenanthraquinone, 5,6,7,8-Tetrahydro-8,8-dimethyl-2-(1-methylethyl)-3,4-phenanthrenedione, 9CI, Rosmariquinone, 5,6,7,8-tetrahydro-2-Isopropyl-8,8-dimethyl-3,4-phenanthraquinone, 5,6,7,8-tetrahydro-8,8-Dimethyl-2-(1-methylethyl)-3,4-phenanthrenedione, 9ci, 5,6,7,8-Tetrahydro-8,8-dimethyl-2-isopropyl-3,4-phenanthrenedione, rosmariquinone
Esol Class Moderately soluble
Functional Groups CC1=CccC(=O)C1=O
Compound Name Miltirone
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 282.162
Formal Charge 0.0
Monoisotopic Mass 282.162
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 282.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -4.810603171428571
Inchi InChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3
Smiles CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Tanshinones, isotanshinones, and derivatives
Np Classifier Superclass Diterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Amentotaxus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Siversiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Camptothecium Lutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Combretum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Deguelia Hatschbachii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Delphinium Cyphoplectrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Dioscorea Communis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Euphorbia Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Notholaena Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Salvia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Stauntonia Obovatifoliola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Uvaria Klaineana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Viburnum Sieboldi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Vicia Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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