Gardenoin A
PubChem CID: 44627501
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| Compound Synonyms | gardenoin A, 3-((1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-((2R)-1-(4-methylfuran-2-yl)propan-2-yl)-5-methylidene-6-oxo-7-oxapentacyclo(8.7.0.01,3.04,8.011,15)heptadecan-3-yl)propanoic acid, 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R)-1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoic acid, CHEMBL1087147 |
|---|---|
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 958.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R)-1-(4-methylfuran-2-yl)propan-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C30H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHKXTBCFVSTLGB-VVYDSIJPSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.872 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.57 |
| Compound Name | Gardenoin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.870413285714288 |
| Inchi | InChI=1S/C30H40O5/c1-17-12-20(34-15-17)13-18(2)21-6-8-28(5)23-14-22-25(19(3)26(33)35-22)30(9-7-24(31)32)16-29(23,30)11-10-27(21,28)4/h12,15,18,21-23,25H,3,6-11,13-14,16H2,1-2,4-5H3,(H,31,32)/t18-,21-,22-,23+,25-,27-,28+,29+,30-/m1/s1 |
| Smiles | CC1=COC(=C1)C[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3C[C@@H]6[C@H]([C@]4(C5)CCC(=O)O)C(=C)C(=O)O6)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Tubifera (Plant) Rel Props:Source_db:cmaup_ingredients