Lobaric Acid
PubChem CID: 73157
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| Compound Synonyms | Lobaric acid, 522-53-2, Lobraric acid, Stereocaulic acid, 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid, 8-Hydroxy-3-methoxy-11-oxo-1-pentanoyl-6-pentyl-11H-dibenzo[b,E][1,4]dioxepine-7-carboxylic acid, CHEMBL551842, DTXSID30200238, 11H-Dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-11-oxo-1-(1-oxopentyl)-6-pentyl-, 11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-11-oxo-1-(1-oxopentyl)-6-pentyl-, 11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-11-oxo-6-pentyl-1-valeryl-, lobutoic Acid, Lobaric acid(aS), 11H-Dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-11-oxo-6-pentyl-1-valeryl-, 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo(b)(1,4)benzodioxepine-2-carboxylic acid, Spectrum_000626, Spectrum2_000310, Spectrum3_001177, Spectrum4_001443, Spectrum5_000025, BSPBio_002793, KBioGR_001925, KBioSS_001106, SPECTRUM300018, cid_73157, MLS001049101, REGID_for_CID_73157, SPBio_000280, SCHEMBL3910434, CHEBI:93548, KBio2_001106, KBio2_003674, KBio2_006242, KBio3_002293, DTXCID30122729, HMS2271L13, NP335, AAA52253, BDBM50294526, CCG-38587, STL578212, AKOS015969735, SDCCGMLS-0066497.P001, NCGC00095570-01, NCGC00095570-02, SMR000386933, HY-117085, CS-0063676, SR-01000758235, SR-01000758235-2, BRD-K88849294-001-02-1, BRD-K88849294-001-08-8, Q27165242, 3-hydroxy-9-methoxy-6-oxo-7-(1-oxopentyl)-1-pentyl-2-benzo[b][1,4]benzodioxepincarboxylic acid, 8-Hydroxy-3-methoxy-11-oxo-1-pentanoyl-6-pentyl-11H-dibenzo[b,E][1,4]dioxepine-7-carboxylic acid # |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, Q99714, P46063, Q03164, P10636, Q962Y6, P28482, P08684, P06746, Q92830, Q9UBT2, Q6QLK5, Q9UIF8, P11473, Q9GZV3, P9WMR3, Q9UNA4, P9WHJ3, Q9Y253, Q9UBT6, P29990, P84022, O94782, P16473, P11021, O75874, Q9HC97, O75496, Q9HC16, O94925, Q99700, P43220, Q14191, P63092, Q13526, Q9NPD5, Q9Y6L6, Q8WZA2, Q03431, P53350, O95398, n.a., O00206, Q7BGE6 |
| Iupac Name | 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT178, NPT149, NPT47, NPT1038, NPT51, NPT282, NPT109, NPT59, NPT1627, NPT72, NPT73 |
| Xlogp | 6.1 |
| Molecular Formula | C25H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHEWMLHQNRHTQX-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.73 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.862 |
| Compound Name | Lobaric Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 456.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1286351090909115 |
| Inchi | InChI=1S/C25H28O8/c1-4-6-8-9-15-21(24(28)29)18(27)13-20-23(15)32-19-12-14(31-3)11-16(17(26)10-7-5-2)22(19)25(30)33-20/h11-13,27H,4-10H2,1-3H3,(H,28,29) |
| Smiles | CCCCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)C(=O)CCCC)OC)O)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helleborus Niger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all