3'-Deoxysappanol
PubChem CID: 13846660
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| Compound Synonyms | 3'-Deoxysappanol, CHEBI:69197, (3R,4S)-3-[(4-hydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triol, (3R,4S)-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-3,4,7-triol, (3R,4S)-3-((4-hydroxyphenyl)methyl)-2,4-dihydrochromene-3,4,7-triol, (3R,4S)-3-((4-hydroxyphenyl)methyl)-3,4-dihydro-2H-1-benzopyran-3,4,7-triol, CHEMBL1916184, Q27137536 |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 355.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4S)-3-[(4-hydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C16H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYAYKNOVHBOSPH-JKSUJKDBSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 3'-Deoxysappanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.1 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 288.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 288.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7121109428571426 |
| Inchi | InChI=1S/C16H16O5/c17-11-3-1-10(2-4-11)8-16(20)9-21-14-7-12(18)5-6-13(14)15(16)19/h1-7,15,17-20H,8-9H2/t15-,16+/m0/s1 |
| Smiles | C1[C@@]([C@H](C2=C(O1)C=C(C=C2)O)O)(CC3=CC=C(C=C3)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Biancaea Sappan (Plant) Rel Props:Source_db:cmaup_ingredients