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Arnicolide B

PubChem CID: 14656908

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Compound Synonyms Arnicolide B, PTH3RMN3NS, Flexuosin B, anhydrodihydro-, 11,13-Dihydrohelenalin isovalerate, 6-O-isovaleryldihydrohelenalin, CHEMBL452752, 34532-66-6, ((1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-Trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno(6,5-b)furan-9-yl) 3-methylbutanoate, (3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-Trimethyl-2,5-dioxo-2H,3H,3ah,4H,4ah,5H,7ah,8H,9H,9ah-azuleno(6,5-b)furan-4-yl 3-methylbutanoate, Butanoic acid, 3-methyl-, (3S,3aR,4S,4aR,7aR,8R,9aR)-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8-trimethyl-2,5-dioxoazuleno(6,5-b)furan-4-yl ester, Ambros-2-en-12-oic acid, 6alpha,8beta-dihydroxy-4-oxo-, 12,8-lactone, isovalerate, (11S)-, UNII-PTH3RMN3NS, BDBM50433467, Isovaleryl-dihydrohelenalin (Arnicolide B), NS00093993, AMBROS-2-EN-12-OIC ACID, 6.ALPHA.,8.BETA.-DIHYDROXY-4-OXO-, 12,8-LACTONE, ISOVALERATE, (11S)-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 69.7
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CCC3CCC(C)C3CC2C1
Np Classifier Class Pseudoguaiane sesquiterpenoids
Deep Smiles CCCC=O)O[C@H][C@H][C@@H]C[C@H][C@H][C@@]7C)C=O)C=C5)))))C)))OC=O)[C@H]5C))))))))))C
Heavy Atom Count 25.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CC2CC3C(O)CCC3CCC2O1
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 622.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Uniprot Id n.a., P01103
Iupac Name [(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 3-methylbutanoate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.4
Gsk 4 400 Rule True
Molecular Formula C20H28O5
Scaffold Graph Node Bond Level O=C1CC2CC3C(=O)C=CC3CCC2O1
Prediction Swissadme 1.0
Inchi Key XOSUIROVCFABAY-QUQQNCTQSA-N
Silicos It Class Soluble
Fcsp3 0.75
Logs -3.479
Rotatable Bond Count 4.0
Logd 2.53
Synonyms arnicolide b
Esol Class Soluble
Functional Groups CC(=O)OC, O=C1C=CCC1
Compound Name Arnicolide B
Prediction Hob Swissadme 1.0
Exact Mass 348.194
Formal Charge 0.0
Monoisotopic Mass 348.194
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 348.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.229421800000001
Inchi InChI=1S/C20H28O5/c1-10(2)8-16(22)25-18-17-12(4)19(23)24-14(17)9-11(3)13-6-7-15(21)20(13,18)5/h6-7,10-14,17-18H,8-9H2,1-5H3/t11-,12+,13+,14-,17-,18+,20+/m1/s1
Smiles C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)CC(C)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

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