Woorenoside Iv
PubChem CID: 10101270
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| Compound Synonyms | Woorenoside IV, ((2R,3S,4S,5R,6R)-6-((E)-3-((2R,3S)-3-(acetyloxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoxy)-3,4,5-trihydroxyoxan-2-yl)methyl 4-hydroxy-2-methylidenebutanoate, ((2S,3S,4S,5S,6S)-6-(((2E)-3-((2S,3S)-3-((acetyloxy)methyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl 4-hydroxy-2-methylidenebutanoic acid, [(2R,3S,4S,5R,6R)-6-[(E)-3-[(2R,3S)-3-(acetyloxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate, [(2S,3S,4S,5S,6S)-6-{[(2E)-3-[(2S,3S)-3-[(acetyloxy)methyl]-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoic acid, CHEMBL454818, 166990-17-6 |
|---|---|
| Topological Polar Surface Area | 198.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[(E)-3-[(2R,3S)-3-(acetyloxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C35H44O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKHJLZUONNNHMW-OWLKOJIMSA-N |
| Fcsp3 | 0.4857142857142857 |
| Logs | -4.195 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.739 |
| Compound Name | Woorenoside Iv |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 704.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 704.268 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 704.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.074576400000003 |
| Inchi | InChI=1S/C35H44O15/c1-18(9-10-36)34(41)48-17-27-28(38)29(39)30(40)35(49-27)46-11-7-8-20-12-22-23(16-47-19(2)37)31(50-32(22)24(13-20)42-3)21-14-25(43-4)33(45-6)26(15-21)44-5/h7-8,12-15,23,27-31,35-36,38-40H,1,9-11,16-17H2,2-6H3/b8-7+/t23-,27-,28-,29+,30-,31+,35-/m1/s1 |
| Smiles | CC(=O)OC[C@H]1[C@@H](OC2=C1C=C(C=C2OC)/C=C/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C(=C)CCO)O)O)O)C4=CC(=C(C(=C4)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Saponaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Androsace Septentrionalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Astragalus Trojanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Calocephalus Knappii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cussonia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Euphorbia Fortissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Theobroma Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all