Calyxin M
PubChem CID: 21588172
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| Compound Synonyms | Calyxin M, (2R)-4',7-Dihydroxy-5-methoxy-8-(((2S)-2a-(4-hydroxyphenyl)-6a-(4-hydroxyphenethyl)tetrahydro-2H-pyran)-4a-yl)flavanone, (2R)-4',7-Dihydroxy-5-methoxy-8-(((2S)-2I+--(4-hydroxyphenyl)-6I+--(4-hydroxyphenethyl)tetrahydro-2H-pyran)-4I+--yl)flavanone, (2R)-4',7-Dihydroxy-5-methoxy-8-[[(2S)-2a-(4-hydroxyphenyl)-6a-(4-hydroxyphenethyl)tetrahydro-2H-pyran]-4a-yl]flavanone, (2R)-4',7-Dihydroxy-5-methoxy-8-[[(2S)-2I+--(4-hydroxyphenyl)-6I+--(4-hydroxyphenethyl)tetrahydro-2H-pyran]-4I+--yl]flavanone, (8R,10R)-10-((2S)-2-hydroxy-4-(4-hydroxyphenyl)butyl)-2,8-bis(4-hydroxyphenyl)-5-methoxy-3,8,9,10-tetrahydro-2H-pyrano(2,3-h)chromen-4-one, (8R,10R)-10-[(2S)-2-hydroxy-4-(4-hydroxyphenyl)butyl]-2,8-bis(4-hydroxyphenyl)-5-methoxy-3,8,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-4-one, CHEMBL457496, LMPK12140546, 332877-84-6 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 890.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (8R,10R)-10-[(2S)-2-hydroxy-4-(4-hydroxyphenyl)butyl]-2,8-bis(4-hydroxyphenyl)-5-methoxy-3,8,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C35H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCOWWPYRPQXGML-YWKCAHPZSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -5.202 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.665 |
| Compound Name | Calyxin M |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 582.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.833947055813955 |
| Inchi | InChI=1S/C35H34O8/c1-41-31-19-32-33(35-34(31)28(40)18-30(43-35)22-7-14-26(38)15-8-22)23(17-29(42-32)21-5-12-25(37)13-6-21)16-27(39)11-4-20-2-9-24(36)10-3-20/h2-3,5-10,12-15,19,23,27,29-30,36-39H,4,11,16-18H2,1H3/t23-,27+,29-,30?/m1/s1 |
| Smiles | COC1=C2C(=O)CC(OC2=C3[C@@H](C[C@@H](OC3=C1)C4=CC=C(C=C4)O)C[C@H](CCC5=CC=C(C=C5)O)O)C6=CC=C(C=C6)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all