Nodakenin
PubChem CID: 73191
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| Compound Synonyms | Nodakenin, 495-31-8, (+)-Marmesinin, UNII-S2KTH28M3N, S2KTH28M3N, Nodakenetin, beta-D-glucopyranoside, NODAKENIN [MI], (2R)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one, NODAKENIN, (+)-, MLS000563463, CHEBI:7607, CHEMBL459825, Nodakenetin, .beta.-D-glucopyranoside, (2R)-2-[1-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl]-2,3-dihydrofuro[3,2-g]chromen-7-one, (R)-2-(2-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one, 2-(1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1-METHYLETHYL)-2,3-DIHYDRO-7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, AC1L2JF8, (2R)-2-(1-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-ethyl)-2,3-dihydrofuro(3,2-g)chromen-7-one, (2R)-2-(2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropan-2-yl)-2,3-dihydrofuro(3,2-g)chromen-7-one, Nodakenin (Standard), cid_73191, MEGxp0_001251, SCHEMBL22099973, HY-N0825R, DTXSID601318602, HMS2208A17, HMS3886P20, HY-N0825, BDBM50242388, MSK168298, s9260, ZB1883, AKOS000276878, CCG-268741, FN74165, NCGC00247564-01, 7H-Furo(3,2-g)(1)benzopyran-7-one, 2-(1-(beta-D-glucopyranosyloxy)-1-methylethyl)-2,3-dihydro-, (2R)-, AC-35081, AS-56095, DA-56241, SMR000232306, CS-0009857, C09279, Q27107539, (R)-2-(2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-2H-furo[3,2-g]chromen-7(3H)-one, 2-(1-(BETA-D-GLUCOPYRANOSYLOXY)-1-METHYLETHYL)-2,3-DIHYDRO-7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 2-(1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1-METHYLETHYL)-2,3-DIHYDRO-, (2R)-, 7H-Furo[3,2-g][1]benzopyran-7-one, 2-[1-(.beta.-D-glucopyranosyloxy)-1- methylethyl]-2,3-dihydro-, (2R) |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P22303, P25779, P00352, Q9Y468, P15428, P10253, Q96KQ7, Q9UNA4, O89049, P06280, P17405, O75496, Q9NR56 |
| Iupac Name | (2R)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Target Id | NPT204, NPT94, NPT864, NPT151, NPT60 |
| Xlogp | 0.3 |
| Molecular Formula | C20H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXCGUCZXPFBNRD-DNLMCPORSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.896 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.536 |
| Compound Name | Nodakenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5001710137931037 |
| Inchi | InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1 |
| Smiles | CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all