Isocrenatoside
PubChem CID: 44559534
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| Compound Synonyms | isocrenatoside, 221895-09-6, [(2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-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-6-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, ((2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-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-6-yl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, CHEMBL402471, DTXSID70659483, BDBM50143048, HY-N11970, NSC729650, NSC-729650, DA-74549, CS-0890192, G89117, [(2S,4aR,6R,7R,8S,8aR)-2-(3,4-Dihydroxyphenyl)-7-hydroxy-8-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexahydro-4aH-pyrano[2,3-b][1,4]dioxin-6-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 982.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P12821, B4URF0 |
| Iupac Name | [(2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-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-6-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C29H34O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYNJOHBQQZWZTB-WLLRULDYSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -2.667 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.057 |
| Compound Name | Isocrenatoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.19 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 622.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9831893818181863 |
| Inchi | InChI=1S/C29H34O15/c1-12-22(35)24(37)25(38)28(41-12)44-26-23(36)20(11-39-21(34)7-3-13-2-5-15(30)17(32)8-13)43-29-27(26)42-19(10-40-29)14-4-6-16(31)18(33)9-14/h2-9,12,19-20,22-33,35-38H,10-11H2,1H3/b7-3+/t12-,19+,20+,22-,23+,24+,25+,26-,27+,28-,29+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]3[C@@H]2O[C@H](CO3)C4=CC(=C(C=C4)O)O)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)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 Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all