(7R)-2-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-4,7-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-one
PubChem CID: 101020171
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| Topological Polar Surface Area | 250.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (7R)-2-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-4,7-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C27H29NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDYOBOBXPBUGTA-OOQHCORPSA-N |
| Fcsp3 | 0.4074074074074074 |
| Logs | -1.983 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.317 |
| Compound Name | (7R)-2-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-4,7-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 575.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 575.164 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 575.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.654679185365856 |
| Inchi | InChI=1S/C27H29NO13/c29-8-16-20(35)21(36)22(37)26(41-16)27(39)24-12(7-13(28-24)23-19(34)15(32)9-40-23)18(33)17(25(27)38)14(31)6-3-10-1-4-11(30)5-2-10/h1-7,15-16,19-23,26,28-30,32-37,39H,8-9H2/b6-3+/t15-,16-,19-,20-,21+,22-,23+,26-,27+/m1/s1 |
| Smiles | C1[C@H]([C@H]([C@@H](O1)C2=CC3=C(N2)[C@](C(=O)C(=C3O)C(=O)/C=C/C4=CC=C(C=C4)O)([C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients