Neocalyxin A
PubChem CID: 21588173
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| Compound Synonyms | neocalyxin A, (12R,14S,16S)-4-(4-hydroxyphenyl)-14-(2-(4-hydroxyphenyl)ethyl)-8-methoxy-3,11,13-trioxatetracyclo(8.6.0.02,7.012,16)hexadeca-1,7,9-trien-6-one, (12R,14S,16S)-4-(4-hydroxyphenyl)-14-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,7,9-trien-6-one, CHEMBL518161, 332877-86-8 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 744.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (12R,14S,16S)-4-(4-hydroxyphenyl)-14-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,7,9-trien-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C28H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JKOQQSVLZXLHME-BGNPVGGSSA-N |
| Fcsp3 | 0.3214285714285714 |
| Logs | -5.05 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.635 |
| Compound Name | Neocalyxin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6612272285714305 |
| Inchi | InChI=1S/C28H26O7/c1-32-23-14-24-25(27-26(23)21(31)13-22(34-27)16-5-9-18(30)10-6-16)20-12-19(33-28(20)35-24)11-4-15-2-7-17(29)8-3-15/h2-3,5-10,14,19-20,22,28-30H,4,11-13H2,1H3/t19-,20-,22?,28+/m0/s1 |
| Smiles | COC1=C2C(=O)CC(OC2=C3[C@@H]4C[C@@H](O[C@@H]4OC3=C1)CCC5=CC=C(C=C5)O)C6=CC=C(C=C6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients