Lecanoric Acid
PubChem CID: 99613
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| Compound Synonyms | Lecanoric acid, 480-56-8, Lecanoricacid, o-orsellinate depside, Orsellinate depside, D0M65TKS0F, NSC 249981, BRN 2172778, CHEBI:15871, UNII-D0M65TKS0F, NSC-249981, 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoic acid, DTXSID60197384, lecanorate, 4-10-00-01527 (Beilstein Handbook Reference), Benzoic acid, 2,4-dihydroxy-6-methyl-, 4-carboxy-3-hydroxy-5-methylphenyl ester, beta-Resorcylic acid, 6-methyl-, 4-(6-methyl-beta-resorcylate), 4-((2,4-Dihydroxy-6-methylbenzoyl)oxy)-2-hydroxy-6-methylbenzoic acid, 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoic acid, 2,4-Dihydroxy-6-methylbenzoic acid 4-carboxy-3-hydroxy-5-methylphenyl ester, .beta.-Resorcylic acid, 6-methyl-, 4-(6-methyl-.beta.-resorcylate), Lecanate, Lecanic acid, beta-Resorcylic acid, 6-methyl-, 4-(6-methyl-beta-resorcylate) (7CI,8CI), NSC 249981, Orsellinic acid depside, Spectrum_000499, starbld0009608, SpecPlus_000150, Spectrum2_000211, Spectrum3_000162, Spectrum4_001485, Spectrum5_000189, O-Orsellinic acid depside, BSPBio_001623, KBioGR_002089, KBioSS_000979, SPECTRUM200070, MLS000563107, DivK1c_006246, SPBio_000221, SCHEMBL3797774, CHEMBL1451874, KBio1_001190, KBio2_000979, KBio2_003547, KBio2_006115, KBio3_001123, DTXCID70119875, HY-N3394, CCG-38414, LMPK13080001, NSC249981, AKOS015916261, FL65772, SDCCGMLS-0066390.P001, NCGC00095468-01, NCGC00095468-02, NCGC00095468-03, AC-20266, DA-74939, SMR001215955, 1ST179361, CS-0024095, NS00134214, C02868, SR-01000841840, SR-01000841840-2, BRD-K77578964-001-02-8, Q27098274, 4-(6-Methyl-ss-resorcylate)-6-methyl-ss-resorcylic acid, .beta.-Resorcylic acid, 4-(6-methyl-.beta.-resorcylate), 2,4-Dihydroxy-6-methylbenzoate 4-carboxy-3-hydroxy-5-methylphenyl ester, -Resorcylic acid, 6-methyl-, 4-(6-methyl--resorcylate) (7CI,8CI), NSC 249981, 4-Carboxy-3-hydroxy-5-methylphenyl 2,4-dihydroxy-5-methylbenzoate, alpha-Orsellinic acid, Benzoic acid, 2,4-dihydroxy-6-methyl-, 4-carboxy-3-hydroxy-5-methylphenyl ester (9CI), Benzoic acid,4-dihydroxy-6-methyl-, 4-carboxy-3-hydroxy-5-methylphenyl ester |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 452.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q99714, P25779, P00352, P16050, P28482, Q03164, P00811, P15428, P51450, P08684, Q9UNA4, P08659, O75496, Q9NUW8, Q9Y6L6, Q9NPD5, n.a. |
| Iupac Name | 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT149, NPT94, NPT792, NPT282, NPT151, NPT109 |
| Xlogp | 3.6 |
| Molecular Formula | C16H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEMSJKZDHNSSEW-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -3.08 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.207 |
| Compound Name | Lecanoric Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 318.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.222329156521739 |
| Inchi | InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21) |
| Smiles | CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Astragalus Pectinatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Celosia Cristata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coffea Pseudozanguebariae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Fleischmannia Hymenophylla (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Garcinia Atroviridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Garcinia Griffithii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Gentiana Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Lysimachia Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Maesa Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Pilosella Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Roystonea Regia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Solanum Coccineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Sterculia Urens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all