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Tanshinone IIA

PubChem CID: 164676

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Compound Synonyms Tanshinone IIA, 568-72-9, Tanshinone II, Dan Shen Ketone, Tanshinone B, Tanshinon II, 1,6,6-Trimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione, UNII-4GPC9FQG6L, 1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione, Phenanthro[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-1,6,6-trimethyl-, 4GPC9FQG6L, C19H18O3, NSC 686518, SALVIOL IIA, HSDB 8104, MFCD00238692, NSC-686519, MLS001048863, Tanshinone II-A, DTXSID60205352, 1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g]benzofuran-10,11-dione, Phenanthro(1,2-b)furan-10,11-dione, 6,7,8,9-tetrahydro-1,6,6-trimethyl-, NSC686519, NSC-686518, SMR000387068, TANSHINONE IIA (USP-RS), TANSHINONE IIA [USP-RS], tanshinone II A, 1,6,6-TRIMETHYL-6,7,8,9-TETRAHYDROPHENANTHRO(1,2-B)FURAN-10,11-DIONE, 6,7,8,9-TETRAHYDRO-1,6,6-TRIMETHYLPHENANTHRO(1,2-B)FURAN-10,11-DIONE, SR-01000758926, tanshinone-IIA, Tanshinone IIA?, Tanshinone 2-A, TASHINONE IIA, Tanshinone Iia ,(S), Tanshinone IIA (Standard), BSPBio_001597, BSPBio_002426, KBioGR_000317, KBioSS_000317, MLS006011834, SPECTRUM1505824, CHEMBL187266, cid_164676, SCHEMBL2026738, Tanshinone IIA (Tanshinone B), TANSHINONE IIA [WHO-DD], BDBM83922, HY-N0135R, KBio2_000317, KBio2_002885, KBio2_005453, KBio3_000633, KBio3_000634, DTXCID60127843, CHEBI:108595, Bio2_000317, Bio2_000797, HMS1361P19, HMS1791P19, HMS1989P19, HMS2089H08, HMS2270D15, HMS3402P19, HMS3656C11, NP474, BCP28199, HY-N0135, Tanshinone IIA, analytical standard, BBL028449, s2365, STK801917, Tanshinone IIA, >=97% (HPLC), AKOS004120032, AC-1440, CCG-207955, CCG-208275, FT09489, IDI1_034067, NCGC00095709-01, NCGC00095709-02, NCGC00095709-03, NCGC00095709-04, NCGC00095709-05, NCGC00095709-06, NCGC00095709-08, 1ST40088, AS-16136, NCI60_031209, NS00018027, SW220025-1, T2987, AN-956/21180002, AO-088/21192001, SR-01000758926-2, SR-01000758926-4, SR-01000758926-5, BRD-K00141480-001-03-0, BRD-K00141480-001-14-7, BRD-K00141480-001-15-4, Q27187517, TANSHINONE IIA (CONSTITUENT OF CHINESE SALVIA), Phenanthro[1,11-dione, 6,7,8,9-tetrahydro-1,6,6-trimethyl-, TANSHINONE IIA (CONSTITUENT OF CHINESE SALVIA) [DSC], Tanshinone IIA, European Pharmacopoeia (EP) Reference Standard, Tanshinone IIA, United States Pharmacopeia (USP) Reference Standard, 1,6,6-Trimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione #, 1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g]benzofuran-10,11-quinone, 1,6,6-trimethyl-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-dione
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 47.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1C(C)C2C3CCCCC3CCC2C2CCCC12
Np Classifier Class Abietane diterpenoids, Furanoabietane diterpenoids, Naphthoquinones
Deep Smiles O=CccCCCCc6ccc%10-ccC%14=O))cC)co5)))))))))C)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 509.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q99814, n.a., P02545, P46063, Q99714, B2RXH2, Q9NUW8, P10636, P00352, Q962Y6, Q194T2, P02791, P18054, Q03164, O97447, Q9Y468, P28482, P15428, P04637, P06746, O75164, Q16236, Q92830, Q96KQ7, Q9UIF8, Q96QE3, Q13951, P11473, O14727, P83916, Q9UNA4, O89049, P39748, P49798, Q9Y253, Q9UBT6, P29990, P84022, P08659, O94782, P15121, P07943, O75496, P63092, P9WQ59, P0C6U8, P00784, Q9YQ12, O14746, P10275, O42275, P81908, O00748, P22303, P23141, P29350, Q06124, Q03431, Q9NR56, P53350, O95398, Q15022, Q99685, P27695, Q7BGE6, P0DTD1
Iupac Name 1,6,6-trimethyl-8,9-dihydro-7H-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 NPT483, NPT47, NPT149, NPT48, NPT50, NPT51, NPT94, NPT1119, NPT864, NPT282, NPT151, NPT539, NPT59, NPT4674, NPT41, NPT144, NPT203, NPT166, NPT205, NPT206, NPT3000
Xlogp 4.3
Gsk 4 400 Rule False
Molecular Formula C19H18O3
Scaffold Graph Node Bond Level O=C1C(=O)c2c(ccc3c2CCCC3)-c2occc21
Prediction Swissadme 0.0
Inchi Key HYXITZLLTYIPOF-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.3684210526315789
Logs -6.759
Rotatable Bond Count 0.0
Logd 3.877
Synonyms tanshinone ii, tanshinone ii a
Esol Class Moderately soluble
Functional Groups cC(=O)C(c)=O, coc
Compound Name Tanshinone IIA
Prediction Hob Swissadme 0.0
Exact Mass 294.126
Formal Charge 0.0
Monoisotopic Mass 294.126
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 294.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.76287
Inchi InChI=1S/C19H18O3/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/h6-7,9H,4-5,8H2,1-3H3
Smiles CC1=COC2=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