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Austricin

PubChem CID: 6713966

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Compound Synonyms Austricin, Desacetylmatricarin, Deacetylmatricarin, 10180-88-8, Hydroxyachillin, Matricarin, deacetyl-, 8-Deacetylmatricarin, 8P8G4SWG5Y, (3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione, NSC-180030, Azuleno(4,5-b)furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-4-hydroxy-3,6,9-trimethyl-, (3S,3aR,4S,9aS,9bR)-, NSC 180030, Deacetylmatricarine, Azuleno(4,5-b)furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-4-hydroxy-3,6,9-trimethyl-, (3S,3aR,4S,9aS,9bR), (3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno(4,5-b)furan-2,7-dione, Prestwick0_000681, Prestwick1_000681, Prestwick2_000681, Prestwick3_000681, UNII-8P8G4SWG5Y, BSPBio_000801, SPBio_002722, BPBio1_000883, SCHEMBL4735162, CHEMBL1623213, CHEBI:93124, Guaia-1(10),3-dien-12-oic acid, 6alpha,8alpha-dihydroxy-2-oxo-, 12,6-lactone, (11S)-, Azuleno(4,5-b)furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-4-hydroxy-3,6,9-trimethyl-, (3S-(3alpha,3aalpha,4alpha,9aalpha,9bbeta))-, NSC180030, AKOS040761614, NCGC00167960-01, NCGC00167960-02, HY-122776, AB00513889, CS-0089109, F92748, BRD-K64236792-002-03-2, Q27164845, Guaia-1(10), 6.alpha.,8.alpha.-dihydroxy-2-oxo-, 12,6-lactone, (11S)-, Azuleno[4,7-dione, 3,3a,4,5,9a,9b-hexahydro-4-hydroxy-3,6,9-trimethyl-, [3S-(3.alpha.,3a.alpha.,4.alpha.,9a.alpha.,9b.beta.)]-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 63.6
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CCCC3C(C)CCC3C2C1
Np Classifier Class Guaiane sesquiterpenoids
Deep Smiles O[C@H]CC=C[C@@H][C@@H][C@@H]7[C@H]C)C=O)O5)))))C=CC5=O)))C))))C
Heavy Atom Count 19.0
Classyfire Class Lactones
Scaffold Graph Node Level OC1CC2CCCC3C(O)CCC3C2O1
Classyfire Subclass Gamma butyrolactones
Isotope Atom Count 0.0
Molecular Complexity 528.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id O42275, P81908, n.a.
Iupac Name (3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 0.6
Gsk 4 400 Rule True
Molecular Formula C15H18O4
Scaffold Graph Node Bond Level O=C1CC2CCC=C3C(=O)C=CC3C2O1
Prediction Swissadme 0.0
Inchi Key YMUOZXZDDBRJEP-XUNJKSNWSA-N
Silicos It Class Soluble
Fcsp3 0.6
Logs -2.916
Rotatable Bond Count 0.0
Logd 1.162
Synonyms austricin, deacetyl matricarin, grossmisin
Esol Class Very soluble
Functional Groups CC(=O)OC, CC1=CC(=O)C(=C(C)C)C1, CO
Compound Name Austricin
Prediction Hob Swissadme 0.0
Exact Mass 262.121
Formal Charge 0.0
Monoisotopic Mass 262.121
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 262.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.8694909999999998
Inchi InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12-,13+,14+/m0/s1
Smiles C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C)O
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids