6-Hydroxyangolensic Acid Methyl Ester
PubChem CID: 6708540
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| Compound Synonyms | 6-HYDROXYANGOLENSIC ACID METHYL ESTER, KBio1_001121, methyl 2-((1S,3S,7R,8R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo(7.7.1.01,12.03,8)heptadecan-7-yl)-2-hydroxyacetate, methyl 2-[(1S,3S,7R,8R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate, Spectrum_000562, SpecPlus_000081, Spectrum2_000241, Spectrum3_000021, Spectrum4_001301, Spectrum5_000081, BSPBio_001681, KBioGR_001701, KBioSS_001042, SPECTRUM100058, DivK1c_006177, SPBio_000022, CHEMBL1170898, SCHEMBL12998443, KBio2_001042, KBio2_003610, KBio2_006178, KBio3_000801, CCG-39802, SDCCGMLS-0066344.P001, NCGC00179093-01, PD118993, NS00097242, SR-05000002721, SR-05000002721-1, BRD-A15454510-001-02-8, BRD-A15454510-001-03-6 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 972.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | Q9Y6L6, Q9NPD5 |
| Iupac Name | methyl 2-[(1S,3S,7R,8R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C27H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GOYZKWCPWBKPIG-RNKBQGBYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.047 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.412 |
| Compound Name | 6-Hydroxyangolensic Acid Methyl Ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.071792485714288 |
| Inchi | InChI=1S/C27H34O8/c1-14-16-7-9-25(4)22(15-8-10-33-13-15)34-19(29)12-27(14,25)35-18-11-17(28)24(2,3)21(26(16,18)5)20(30)23(31)32-6/h8,10,13,16,18,20-22,30H,1,7,9,11-12H2,2-6H3/t16?,18-,20?,21-,22-,25-,26-,27-/m0/s1 |
| Smiles | C[C@@]12CCC3C(=C)[C@]1(CC(=O)O[C@H]2C4=COC=C4)O[C@@H]5[C@]3([C@H](C(C(=O)C5)(C)C)C(C(=O)OC)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lansium Domesticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all