Arglabin
PubChem CID: 5574924
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| Compound Synonyms | Arglabin, 84692-91-1, (+)-arglabin, Arglabin=DMA, YS8UOP7QZ1, UNII-YS8UOP7QZ1, ARGLABINE, CHEBI:73228, 3H-Oxireno(8,8a)azuleno(4,5-b)furan-8(4aH)-one, 5,6,6a,7,9a,9b-hexahydro-1,4a-dimethyl-7-methylene-, (1R,3S,6S,10S,11R)-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one, 1beta,10beta-epoxyguaia-3,11(13)-dien-12,6alpha-olide, (3aR,4aS,6aS,9aS,9bR)-1,4a-dimethyl-7-methylene-5,6,6a,7,9a,9b-hexahydro-3H-oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one, 3H-OXIRENO(8,8A)AZULENO(4,5-B)FURAN-8(4AH)-ONE, 5,6,6A,7,9A,9B-HEXAHYDRO-1,4A-DIMETHYL-7-METHYLENE-, (3AR,4AS,6AS,9AS,9BR)-, 3H-OXIRENO(8,8A)AZULENO(4,5-B)FURAN-8(4AH)-ONE, 5,6,6A,7,9A,9B-HEXAHYDRO-1,4A-DIMETHYL-7-METHYLENE-, (4AS-(3AS*,4A.ALPHA.,6A.ALPHA.,9A.BETA.,9B.ALPHA.))-, DTXSID30233687, (1R,3S,6S,10S,11R)-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo(9.3.0.01,3.06,10)tetradec-12-en-8-one, (3aR,4aS,6aS,9aS,9bR)-1,4a-dimethyl-7-methylene-5,6,6a,7,9a,9b-hexahydro-3H-oxireno(8,8a)azuleno(4,5-b)furan-8(4aH)-one, (3aR,4aS,6aS,9aS,9bR)-5,6,6a,7,9a,9b-Hexahydro-1,4a-dimethyl-7-methylene-3H-Oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one,, (+)-Arglabin?, SCHEMBL60010, CHEMBL2206431, DTXCID60156178, GLXC-20521, BCP09930, BDBM50433455, AKOS030485961, DA-61201, HY-16059, MS-23492, A3449, 1b,10b-Epoxyguaia-3,11(13)-dien-12,6a-olide, BRD-K62734952-001-01-0, Q24522351, (1R,3S,6S,10S,11S)-3,12-Dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one, (3aR,4aS,6aS,9aS,9bR)-5,6,6a,7,9a,9b-Hexahydro-1,4a-dimethyl-7-methylene-3H-oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one, 3H-OXIRENO(8,8A)AZULENO(4,5-B)FURAN-8(4AH)-ONE, 5,6,6A,7,9A,9B-HEXAHYDRO-1,4A-DIMETHYL-7-METHYLENE-, (4AS-(3AS*,4AALPHA,6AALPHA,9ABETA,9BALPHA))-, 851-932-7 |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a., P01103, P0DTD1 |
| Iupac Name | (1R,3S,6S,10S,11R)-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVJYAKBJSGRTHA-CUZKYEQNSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.617 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.424 |
| Compound Name | Arglabin |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4506971999999996 |
| Inchi | InChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,10-12H,2,5-7H2,1,3H3/t10-,11+,12-,14-,15+/m0/s1 |
| Smiles | CC1=CC[C@@]23[C@H]1[C@@H]4[C@@H](CC[C@@]2(O3)C)C(=C)C(=O)O4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Glabella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all