(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 11168830
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL477753, BDBM50259882, trans-4'',5-dihydroxy-3-methoxystilbene-5-O-[alpha-L-rhamnopyranosyl-(1->6)]-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P47989 |
| Iupac Name | (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Target Id | NPT967 |
| Xlogp | 0.0 |
| Molecular Formula | C27H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKRQDCRMDCIEEB-MQKVEOCDSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -2.872 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.476 |
| Compound Name | (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 550.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9531457076923098 |
| Inchi | InChI=1S/C27H34O12/c1-13-20(29)22(31)24(33)26(37-13)36-12-19-21(30)23(32)25(34)27(39-19)38-18-10-15(9-17(11-18)35-2)4-3-14-5-7-16(28)8-6-14/h3-11,13,19-34H,12H2,1-2H3/b4-3+/t13-,19+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3)OC)/C=C/C4=CC=C(C=C4)O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Betula Papyrifera (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Boswellia Frereana (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Boswellia Glabra (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Boswellia Ovalifoliolata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Boswellia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Boswellia Sacra (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Boswellia Serrata (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Boswellia Spp (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Boswellia Thurifera (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Reference: