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Achillin

PubChem CID: 291264

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Compound Synonyms ACHILLIN, 3,6,9-Trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione, 5956-04-7, MLS003106431, NSC156236, NSC 156236, 5,9,13-trimethyl-3-oxatricyclo[8.3.0.0<2,6>]trideca-9,12-diene-4,11-dione, SR-01000325210, Oprea1_179349, Oprea1_817169, CHEMBL1322934, SCHEMBL14029298, DTXSID70974966, BJPSSVHNEGMBDQ-UHFFFAOYSA-N, HMS3339H22, AKOS000635290, NSC-156236, NCGC00017273-02, NCGC00142386-01, NCI60_001121, SMR001260058, AA-504/21002010, SR-01000325210-1, SR-01000325210-3, SR-01000325210-4, Guaia-1(10), 6.alpha.-hydroxy-2-oxo-, .gamma.-lactone, (11R)-, 3,6,9-Trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione #, Azuleno[4,7-dione, 3,3a,4,5,9a,9b-hexahydro-3,6,9-trimethyl-, [3R-(3.alpha.,3a.beta.,9a.beta.,9b.alpha.)]-
Topological Polar Surface Area 43.4
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 18.0
Isotope Atom Count 0.0
Molecular Complexity 498.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q03164, P00352, n.a.
Iupac Name 3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
Prediction Hob 1.0
Target Id NPT94
Xlogp 1.6
Molecular Formula C15H18O3
Prediction Swissadme 0.0
Inchi Key BJPSSVHNEGMBDQ-UHFFFAOYSA-N
Fcsp3 0.6
Logs -3.186
Rotatable Bond Count 0.0
Logd 2.63
Compound Name Achillin
Prediction Hob Swissadme 0.0
Exact Mass 246.126
Formal Charge 0.0
Monoisotopic Mass 246.126
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 246.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -2.3876972
Inchi InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3
Smiles CC1C2CCC(=C3C(C2OC1=O)C(=CC3=O)C)C
Nring 3.0
Defined Bond Stereocenter Count 0.0