Dilatrin
PubChem CID: 45269252
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| Compound Synonyms | dilatrin, 5-hydroxy-2-methoxy-7-phenyl-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenalen-1-one, 5-hydroxy-2-methoxy-7-phenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenalen-1-one, CHEMBL560792, 152683-22-2 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-2-methoxy-7-phenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenalen-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C26H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QNLWVMSADZYXEG-OKOABTSWSA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -4.57 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.112 |
| Compound Name | Dilatrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 480.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.383293514285715 |
| Inchi | InChI=1S/C26H24O9/c1-33-17-10-13-9-16(28)25(35-26-24(32)23(31)22(30)18(11-27)34-26)20-14(12-5-3-2-4-6-12)7-8-15(19(13)20)21(17)29/h2-10,18,22-24,26-28,30-32H,11H2,1H3/t18-,22-,23+,24-,26+/m1/s1 |
| Smiles | COC1=CC2=CC(=C(C3=C(C=CC(=C23)C1=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Phellandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all