This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Reynosin

PubChem CID: 482788

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms Reynosin, 28254-53-7, (+)-reynosin, REINOSIN, UNII-N26569L9V4, CHEBI:540787, N26569L9V4, NSC 155623, REYNOSIN, (+)-, NSC-155623, (3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one, (3aS)-3a,4,5,5a,6,7,8,9,9abeta,9balpha-decahydro-6alpha-hydroxy-5aalpha-methyl-3,9-bis(methylene)naphtho[1,2-b]furan-2(3H)-one, (3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3,9-bis(methylene)decahydronaphtho[1,2-b]furan-2(3H)-one, (3aS,9abeta,9balpha)-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-6alpha-hydroxy-5aalpha-methyl-3,9-bis(methylene)naphtho[1,2-b]furan-2(3H)-one, (3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3,9-dimethylenedecahydronaphtho[1,2-b]furan-2(3H)-one, (3aS,5aR,6R,9aS,9bS)-6-Hydroxy-5a-methyl-3,9-dimethylenedecahydronaphtho[1,2-b]furan-2(9bH)-one, EUDESMA-4(14),11(13)-DIEN-12-OIC ACID, 1.BETA.,6.ALPHA.-DIHYDROXY-, .GAMMA.-LACTONE, NAPHTHO(1,2-B)FURAN-2(3H)-ONE, DECAHYDRO-6-HYDROXY-5A-METHYL-3,9-BIS(METHYLENE)-, (3AS,5AR,6R,9AS,9BS)-, NAPHTHO(1,2-B)FURAN-2(3H)-ONE, DECAHYDRO-6-HYDROXY-5A-METHYL-3,9-BIS(METHYLENE)-, (3AS-(3A.ALPHA.,5A.BETA.,6.BETA.,9A.ALPHA.,9B.BETA.))-, Naphtho(1,2-b)furan-2(3H)-one, decahydro-6-hydroxy-5a-methyl-3,9-bis(methylene)-, (3aS-(3aalpha,5abeta,6beta,9aalpha,9bbeta))-, (3aS)-3a,4,5,5a,6,7,8,9,9abeta,9balpha-decahydro-6alpha-hydroxy-5aalpha-methyl-3,9-bis(methylene)naphtho(1,2-b)furan-2(3H)-one, (3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3,9-bis(methylene)decahydronaphtho(1,2-b)furan-2(3H)-one, (3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo(g)(1)benzofuran-2-one, (3aS,5aR,6R,9aS,9bS)-Decahydro-6-hydroxy-5a-methyl-3,9-bis(methylene)naphtho[1,2-b]furan-2(3H)-one1beta,6alpha-Dihydroxy-gamma-lactone-eudesma-4(14),11(13)-dien-12-oic AcidNSC 155623Reinosin, (3aS,9abeta,9balpha)-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-6alpha-hydroxy-5aalpha-methyl-3,9-bis(methylene)naphtho(1,2-b)furan-2(3H)-one, (+)-Reynosin, NSC 155623, Reinosin, CHEMBL272178, SCHEMBL1683362, HY-N1355, AKOS032948484, FS-9710, NCGC00385273-01, DA-77423, NS00094016, Q27105167, EUDESMA-4(14),11(13)-DIEN-12-OIC ACID, 1BETA,6ALPHA-DIHYDROXY-, GAMMA-LACTONE, (3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3,9-dimethylene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g]benzofuran-2-one, (3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3,9-dimethylidene-dodecahydronaphtho[1,2-b]furan-2-one, Naphthol[1,2-b]furan-2(3H)-one,decahydro-6-hydroxy-5a-methyl-3,9-bis(methylene)-,[3as-(3aalpha,5abeta,6beta,9aalpha,9bbeta)]
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2C(CCC3CCCC(C)C32)C1C
Np Classifier Class Eudesmane sesquiterpenoids, Germacrane sesquiterpenoids
Deep Smiles C=CCC[C@H][C@][C@H]6[C@H]OC=O)C=C)[C@@H]5CC9))))))))C))O
Heavy Atom Count 18.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1CCCC2CCC3C(C)C(O)OC3C12
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 439.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id n.a.
Iupac Name (3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.0
Gsk 4 400 Rule True
Molecular Formula C15H20O3
Scaffold Graph Node Bond Level C=C1C(=O)OC2C1CCC1CCCC(=C)C12
Prediction Swissadme 0.0
Inchi Key FKBUODICGDOIGB-PFFFPCNUSA-N
Silicos It Class Soluble
Fcsp3 0.6666666666666666
Logs -3.216
Rotatable Bond Count 0.0
Logd 2.391
Synonyms reynosin
Esol Class Soluble
Functional Groups C=C(C)C, C=C1CCOC1=O, CO
Compound Name Reynosin
Prediction Hob Swissadme 0.0
Exact Mass 248.141
Formal Charge 0.0
Monoisotopic Mass 248.141
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 248.32
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 -2.6647964
Inchi InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15-/m0/s1
Smiles C[C@@]12CC[C@@H]3[C@@H]([C@H]1C(=C)CC[C@H]2O)OC(=O)C3=C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Cyperus Haspan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Goniothalamus Thwaitesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Reference:ISBN:9780896038776
  • 5. Outgoing r'ship FOUND_IN to/from Magnolia Grandiflora (Plant) Rel Props:Reference:ISBN:9788185042084
  • 6. Outgoing r'ship FOUND_IN to/from Salvinia Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Tanacetum Parthenium (Plant) Rel Props:Reference:ISBN:9780896038776
  • 9. Outgoing r'ship FOUND_IN to/from Tanacetum Vulgare (Plant) Rel Props:Reference:ISBN:9788172363093
Back to Browse   Back to Home