Acumitin
PubChem CID: 10096070
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| Compound Synonyms | Acumitin, CHEBI:65369, 1,3-dihydroxy-2-(2-hydroxybenzyl)-4-(3-phenylpropanoyl)-9H-xanthen-9-one, 1,3-dihydroxy-2-[(2-hydroxyphenyl)methyl]-4-(3-phenylpropanoyl)xanthen-9-one, 1,3-dihydroxy-2-((2-hydroxyphenyl)methyl)-4-(3-phenylpropanoyl)xanthen-9-one, Q27133811, 723303-00-2 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-dihydroxy-2-[(2-hydroxyphenyl)methyl]-4-(3-phenylpropanoyl)xanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C29H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIFSYUFGZVWGGD-UHFFFAOYSA-N |
| Fcsp3 | 0.1034482758620689 |
| Logs | -2.781 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.52 |
| Compound Name | Acumitin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 466.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.321146085714287 |
| Inchi | InChI=1S/C29H22O6/c30-21-12-6-4-10-18(21)16-20-27(33)24(22(31)15-14-17-8-2-1-3-9-17)29-25(28(20)34)26(32)19-11-5-7-13-23(19)35-29/h1-13,30,33-34H,14-16H2 |
| Smiles | C1=CC=C(C=C1)CCC(=O)C2=C(C(=C(C3=C2OC4=CC=CC=C4C3=O)O)CC5=CC=CC=C5O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Cincta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uvaria Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients