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Cryptotanshinone

PubChem CID: 160254

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Compound Synonyms Cryptotanshinone, 35825-57-1, Tanshinone c, Cryptotanshinon, (R)-1,2,6,7,8,9-Hexahydro-1,6,6-trimethyl-phenanthro(1,2-b)furan-10,11-dione, (15R)-cryptotanshinone, C19H20O3, UNII-5E9SXT166N, 5E9SXT166N, (1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione, MFCD07636810, MLS001049002, DTXSID0044072, (R)-1,6,6-trimethyl-1,2,6,7,8,9-hexahydrophenanthro[1,2-b]furan-10,11-dione, SMR000387041, 4733-35-1, Phenanthro[1,2-b]furan-10,11-dione,1,2,6,7,8,9-hexahydro-1,6,6-trimethyl-, (R)-, (-)-Cryptotanshinone, 1,2,6,7,8,9-hexahydro-1,6,6-trimethyl- (R)-phenanthro(1,2-b)furan-10,11-dione, Phenanthro(1,2-b)furan-10,11-dione, 1,2,6,7,8,9-hexahydro-1,6,6-trimethyl-, (R)-, PHENANTHRO(1,2-B)FURAN-10,11-DIONE, 1,2,6,7,8,9-HEXAHYDRO-1,6,6-TRIMETHYL-, (1R)-, Cryptotanshinon, Tanshinone c, SR-01000758222, Cyptotanshinone, NSC686518, starbld0002638, Cryptotanshinone (Standard), SPECTRUM1505812, CHEMBL187460, cid_160254, SCHEMBL5940386, DTXCID8024072, BDBM57938, HY-N0174R, CHEBI:149838, HMS2269A22, BCP02909, Cryptotanshinone, >=98% (HPLC), HY-N0174, Cryptotanshinone, analytical standard, 1,2,6,7,8,9-Hexahydro-1,6,6-trimethyl[1,2-b]furan-10,11-dione, HB1434, s2285, AKOS015895392, BCP9000554, CCG-208561, CS-3276, DB15579, FC16238, NCGC00163650-01, NCGC00163650-02, BS-17094, NCI60_031208, BCP0726000307, C3363, EN300-7416850, SR-01000758222-3, SR-01000758222-4, BRD-K33336844-001-05-3, BRD-K33336844-001-09-5, BRD-K33336844-001-10-3, Q27261913, CRYPTOTANSHINONE (CONSTITUENT OF CHINESE SALVIA), Z2037317972, CRYPTOTANSHINONE (CONSTITUENT OF CHINESE SALVIA) [DSC], Phenanthro[1,11-dione, 1,2,6,7,8,9-hexahydro-1,6,6-trimethyl-, (1R)-, (1R)-1,6,6-trimethyl-1H,2H,6H,7H,8H,9H,10H,11H-phenanthro[1,2-b]furan-10,11-dione, (1R)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g]benzofuran-10,11-dione, (1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g]benzofuran-10,11-dione, (1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g]benzofuran-10,11-quinone, (R)-(-)-1,6,6-Trimethyl-1,2,6,7,8,9-hexahydrophenanthro[1,2-b]furan-10,11-dione, (R)-1,2,6,7,8,9-Hexahydro-1,6,6-trimethylphenanthro[1,2-b]furan-10,11-dione
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 43.4
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1C(C)C2C3CCCCC3CCC2C2CCCC12
Np Classifier Class Abietane diterpenoids, Naphthoquinones
Deep Smiles C[C@H]COC=C5C=O)C=O)cc6cccc6CCCC6C)C
Heavy Atom Count 22.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1C(O)C2C3CCCCC3CCC2C2OCCC12
Classyfire Subclass Diterpenoids
Isotope Atom Count 0.0
Molecular Complexity 571.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id Q99814, n.a., P08183, P10828, P46063, B2RXH2, Q03164, Q9NUW8, P10636, P00352, Q962Y6, P02791, O97447, Q9Y468, Q6W5P4, P10520, P06746, O75164, Q16236, Q92830, Q9UIF8, Q96QE3, Q13951, P11473, P83916, Q9UNA4, O89049, P39748, P49798, Q9Y253, Q9UBT6, P29990, P84022, P08659, O75874, O75496, P43220, Q14191, P0C6U8, P00784, Q9YQ12, O14746, O42275, P81908, P40763, P07943, O00748, P22303, P23141, Q06124, P17706, P43378, P10586, P08575, P18031, P29350, O94782, O95398, Q9NR56, P53350, P0DTD1
Iupac Name (1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT46, NPT47, NPT48, NPT1038, NPT50, NPT51, NPT94, NPT864, NPT1416, NPT59, NPT38, NPT204, NPT203, NPT166, NPT206, NPT1210, NPT3914, NPT1870, NPT287, NPT178, NPT205
Xlogp 3.8
Gsk 4 400 Rule True
Molecular Formula C19H20O3
Scaffold Graph Node Bond Level O=C1C(=O)c2c(ccc3c2CCCC3)C2=C1CCO2
Prediction Swissadme 0.0
Inchi Key GVKKJJOMQCNPGB-JTQLQIEISA-N
Silicos It Class Moderately soluble
Fcsp3 0.4736842105263157
Logs -3.916
Rotatable Bond Count 0.0
Logd 3.87
Synonyms cryptotanshinone
Esol Class Moderately soluble
Functional Groups O=C1ccC2=C(CCO2)C1=O
Compound Name Cryptotanshinone
Prediction Hob Swissadme 0.0
Exact Mass 296.141
Formal Charge 0.0
Monoisotopic Mass 296.141
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 296.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.273287381818181
Inchi InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
Smiles C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C
Nring 4.0
Np Classifier Biosynthetic Pathway Polyketides, Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Naphthalenes, Diterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Agathosma Thymifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Amaranthus Hybr (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Amentotaxus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Siversiana (Plant) Rel Props:Source_db:npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Asphodeline Tenuior (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Bothriocline Longipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Camptothecium Lutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Deguelia Hatschbachii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Delphinium Cyphoplectrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Dioscorea Communis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Euphorbia Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Euphorbia Sancta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Glycine Falcata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Iris Hoogiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965
  • 17. Outgoing r'ship FOUND_IN to/from Metzgeria Pubescens (Plant) Rel Props:Source_db:npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Notholaena Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Perovskia Abrotanoides (Plant) Rel Props:Source_db:npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Picradeniopsis Pringlei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042138
  • 22. Outgoing r'ship FOUND_IN to/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Salvia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Senecio Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Stauntonia Obovatifoliola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Uvaria Klaineana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Viburnum Sieboldi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Vicia Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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