3''-O-methylcrenatoside
PubChem CID: 10326741
Connections displayed (default: 10).
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| Compound Synonyms | 3''-O-methylcrenatoside, CHEMBL502701 |
|---|---|
| Topological Polar Surface Area | 223.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 998.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P12821 |
| Iupac Name | [(2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C30H36O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJSFZPXZSSCWGS-BRLAKEAASA-N |
| Fcsp3 | 0.5 |
| Logs | -2.828 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.271 |
| Compound Name | 3''-O-methylcrenatoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.205 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 636.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2075719333333343 |
| Inchi | InChI=1S/C30H36O15/c1-13-23(36)24(37)25(38)29(41-13)45-27-26(44-22(35)8-4-14-3-6-17(33)19(9-14)39-2)20(11-31)43-30-28(27)42-21(12-40-30)15-5-7-16(32)18(34)10-15/h3-10,13,20-21,23-34,36-38H,11-12H2,1-2H3/b8-4+/t13-,20+,21+,23-,24+,25+,26+,27-,28+,29-,30+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]3[C@H](OC[C@@H](O3)C4=CC(=C(C=C4)O)O)O[C@@H]([C@H]2OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Microtoena Prainiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pogostemon Auricularius (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Pogostemon Benghalense (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Pogostemon Benghalensis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pogostemon Heyneanus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Pogostemon Paniculatus (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Pogostemon Parviflorus (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Pogostemon Patchouli (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Pogostemon Plectranthoides (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Pogostemon Pubescens (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Pogostemon Purpurascens (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Pogostemon Rugosus (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Pogostemon Stellatus (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Pogostemon Vestitus (Plant) Rel Props:Reference: