Samaderin A
PubChem CID: 441807
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| Compound Synonyms | Samaderin A, Samaderine A, (-)-Samaderin A, Samaderin A [MI], 64364-76-7, FY0R1Q3SD3, UNII-FY0R1Q3SD3, CHEBI:9018, 5a,2,5-(Methanoxymetheno)-5ah-indeno(4,5-d)oxepin-4,6,10(5H)-trione, 1,2,10a,10b-tetrahydro-1-hydroxy-8,10a,13-trimethyl-, (1R,2S,5R,5aR,10aR,10bR,13S)-, (1R,4S,5R,8S,9R,10R,11R)-9-hydroxy-4,11,14-trimethyl-3,7-dioxapentacyclo[8.7.0.01,5.04,8.011,15]heptadeca-13,15-diene-6,12,17-trione, (1R-(1alpha,2alpha,5alpha,5aalpha,10aalpha,10bbeta,13S*))-1,2,10a,10b-Tetrahydro-1-hydroxy-8,10a,13-trimethyl-5a,2,5-(methanoxymetheno)-5ah-indeno(4,5-d)oxepin-4,6,10(5H)-trione, SAMADERINS A, C08781, CHEMBL2270648, DTXSID90331633, Q27108215, (1R-(1.ALPHA.,2.ALPHA.,5.ALPHA.,5A.ALPHA.,10A.ALPHA.,10B.BETA.,13S*))-1,2,10A,10B-TETRAHYDRO-1-HYDROXY-8,10A,13-TRIMETHYL-5A,2,5-(METHANOXYMETHENO)-5AH-INDENO(4,5-D)OXEPIN-4,6,10(5H)-TRIONE |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4S,5R,8S,9R,10R,11R)-9-hydroxy-4,11,14-trimethyl-3,7-dioxapentacyclo[8.7.0.01,5.04,8.011,15]heptadeca-13,15-diene-6,12,17-trione |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Molecular Formula | C18H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHRGGWSNTHQGED-QNHMRRABSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.012 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.303 |
| Compound Name | Samaderin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 330.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2139832000000006 |
| Inchi | InChI=1S/C18H18O6/c1-7-4-9(19)16(2)8(7)5-10(20)18-6-23-17(3)13(18)15(22)24-14(17)11(21)12(16)18/h4-5,11-14,21H,6H2,1-3H3/t11-,12-,13+,14+,16-,17+,18-/m1/s1 |
| Smiles | CC1=CC(=O)[C@]2(C1=CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients