Icariside E4
PubChem CID: 21589939
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| Compound Synonyms | Icariside E4, 126253-42-7, CHEBI:68965, (2S,3R,4R,5R,6S)-2-[4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol, alpha-L-Mannopyranoside, 4-[(2R,3S)-2,3-dihydro-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2-benzofuranyl]-2-methoxyphenyl 6-deoxy-, CHEMBL1923075, DTXSID101317861, HY-N9854, AKOS040762654, (2R,3S)-2-(3-Methoxy-4-beta-D-rhamnopyranosyloxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-7-methoxybenzofuran-5-propan-1-ol, DA-64357, CS-0203989, Q27137317 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(C3CC4CCCCC4C3)CC2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OCCCccc[C@@H]CO))[C@@H]Oc5cc9)OC)))))cccccc6)OC)))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(OC2CCC(C3CC4CCCCC4O3)CC2)OC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H34O10 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC(c1ccc(OC3CCCCO3)cc1)O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYWCDZKQBWSMDD-YGYBHAICSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5384615384615384 |
| Logs | -4.253 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.345 |
| Synonyms | icariside e4 |
| Esol Class | Soluble |
| Functional Groups | CO, cOC, cO[C@@H](C)OC |
| Compound Name | Icariside E4 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 506.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.124664266666669 |
| Inchi | InChI=1S/C26H34O10/c1-13-21(29)22(30)23(31)26(34-13)35-18-7-6-15(11-19(18)32-2)24-17(12-28)16-9-14(5-4-8-27)10-20(33-3)25(16)36-24/h6-7,9-11,13,17,21-24,26-31H,4-5,8,12H2,1-3H3/t13-,17+,21-,22+,23+,24-,26-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)[C@H]3[C@@H](C4=C(O3)C(=CC(=C4)CCCO)OC)CO)OC)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Acer Saccharum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Austrocedrus Chilensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Haloxylon Recurvum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Nymphaea Odorata (Plant) Rel Props:Source_db:npass_chem_all