Deoxycalyxin A
PubChem CID: 44559997
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| Compound Synonyms | deoxycalyxin A, (E)-1-(3-((E,3R)-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl)-2,4-dihydroxy-6-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one, (E)-1-[3-[(E,3R)-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2,4-dihydroxy-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one, CHEMBL393708, 332396-25-5 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 849.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E)-1-[3-[(E,3R)-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2,4-dihydroxy-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C35H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BCKIYNIEMIFBBI-VQIRUFDZSA-N |
| Fcsp3 | 0.1714285714285714 |
| Logs | -3.005 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.206 |
| Compound Name | Deoxycalyxin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 566.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.257187142857145 |
| Inchi | InChI=1S/C35H34O7/c1-42-32-22-31(40)33(35(41)34(32)30(39)21-13-25-11-19-29(38)20-12-25)26(14-6-24-9-17-28(37)18-10-24)5-3-2-4-23-7-15-27(36)16-8-23/h6-22,26,36-38,40-41H,2-5H2,1H3/b14-6+,21-13+/t26-/m1/s1 |
| Smiles | COC1=C(C(=C(C(=C1)O)[C@H](CCCCC2=CC=C(C=C2)O)/C=C/C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all