Hanultarin
PubChem CID: 25147697
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| Compound Synonyms | HANULTARIN, [(2R,3R)-4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, ((2R,3R)-4-hydroxy-2,3-bis((4-hydroxy-3-methoxyphenyl)methyl)butyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, CHEMBL479034, 1067247-32-8 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3R)-4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C30H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXLRFCDMMBITIW-ZDRWSHPDSA-N |
| Fcsp3 | 0.3 |
| Logs | -4.565 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.599 |
| Compound Name | Hanultarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 538.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.614515061538462 |
| Inchi | InChI=1S/C30H34O9/c1-36-27-14-19(4-8-24(27)32)7-11-30(35)39-18-23(13-21-6-10-26(34)29(16-21)38-3)22(17-31)12-20-5-9-25(33)28(15-20)37-2/h4-11,14-16,22-23,31-34H,12-13,17-18H2,1-3H3/b11-7+/t22-,23-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all