Arbusculin A
PubChem CID: 160153
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| Compound Synonyms | Arbusculin A, 27652-22-8, 4-epiarbusculin A, 5ML8H8S9IS, CHEBI:2805, (3as,5ar,9r,9as,9bs)-9-hydroxy-5a,9-dimethyl-3-methylidenedecahydronaphtho[1,2-b]furan-2(3h)-one, UNII-5ML8H8S9IS, ARBUSCULIN-A, (+)-ARBUSCULIN A, CHEMBL446602, DTXSID50950304, (3aS,5aR,9R,9aS,9bS)-9-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one, C09295, Q27105823, 4.ALPHA.H-EUDESM-11(13)-EN-12-OIC ACID, 4,6.ALPHA.-DIHYDROXY-, .GAMMA.-LACTONE, 9-Hydroxy-5a,9-dimethyl-3-methylidenedecahydronaphtho[1,2-b]furan-2(3H)-one, NAPHTHO(1,2-B)FURAN-2(3H)-ONE, DECAHYDRO-9-HYDROXY-5A,9-DIMETHYL-3-METHYLENE-, (3AS,5AR,9R,9AS,9BS)-, NAPHTHO(1,2-B)FURAN-2(3H)-ONE, DECAHYDRO-9-HYDROXY-5A,9-DIMETHYL-3-METHYLENE-, (3AS-(3A.ALPHA.,5A.BETA.,9.ALPHA.,9A.ALPHA.,9B.BETA.))-, Naphtho(1,2-b)furan-2(3H)-one, decahydro-9-hydroxy-5a,9-dimethyl-3-methylene-, (3aS-(3aalpha,5abeta,9alpha,9aalpha,9bbeta))- |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aS,5aR,9R,9aS,9bS)-9-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVRDNJZFYKHRJQ-CWFCOSEVSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.462 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.56 |
| Compound Name | Arbusculin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1497955999999996 |
| Inchi | InChI=1S/C15H22O3/c1-9-10-5-8-14(2)6-4-7-15(3,17)12(14)11(10)18-13(9)16/h10-12,17H,1,4-8H2,2-3H3/t10-,11-,12+,14+,15+/m0/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all