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(R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl acetate

PubChem CID: 479501

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Compound Synonyms Acetylshikonin, 24502-78-1, (R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl acetate, Shikonin, acetyl, [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate, 2-[(1R)-1-(Acetyloxy)-4-methyl-3-pentenyl]-5,8-dihydroxy-1,4-naphthalenedione, (R)-2-[1-(Acetyloxy)-4-methyl-3-pentenyl]-5,8-dihydroxy-1,4-naphthalenedione, (+)-Acetate 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone, 2-[(1R)-1-(Acetyloxy)-4-methyl-3-penten-1-yl]-5,8-dihydroxy-1,4-naphthalenedione, NSC 110199, , MFCD00143538, SCHEMBL219826, DTXSID901317360, HY-N2181, s9257, AKOS015965847, CCG-267808, FA65519, AC-20169, AC-35023, CS-0019489, 1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-4-methyl-3-pentenyl acetate #
Topological Polar Surface Area 101.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 599.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P11387, O14746, P35610, O75908, Q9IGQ6, n.a.
Iupac Name [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate
Prediction Hob 1.0
Target Id NPT143, NPT144, NPT1214, NPT2584
Xlogp 3.5
Molecular Formula C18H18O6
Prediction Swissadme 1.0
Inchi Key WNFXUXZJJKTDOZ-OAHLLOKOSA-N
Fcsp3 0.2777777777777778
Logs -3.031
Rotatable Bond Count 5.0
Logd 2.569
Compound Name (R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl acetate
Prediction Hob Swissadme 1.0
Exact Mass 330.11
Formal Charge 0.0
Monoisotopic Mass 330.11
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 330.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -3.9732832000000005
Inchi InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/t15-/m1/s1
Smiles CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C
Nring 2.0
Defined Bond Stereocenter Count 0.0