Macluraxanthone B
PubChem CID: 5353737
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| Compound Synonyms | Macluraxanthone B, maclura-xanthone B, CHEBI:66649, CHEMBL370126, 1,3,6,7-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-enyl)xanthen-9-one, 2-(1,1-Dimethyl-allyl)-1,3,6,7-tetrahydroxy-4-(3-methyl-but-2-enyl)-xanthen-9-one, 1,3,6,7-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one, Chloroxanthone A, BDBM50175012, NSC692942, NSC-692942, Q27135267, 1,3,6,7-tetrahydroxy-4-(3-methylbut-2-enyl)-2-(2-methylbut-3-en-2-yl)-9H-xanthen-9-one, 2,3,6,8-tetrahydroxy-5-(3-methylbut-2-enyl)-7-(2-methylbut-3-en-2-yl)-9H-xanthen-9-one, 2-(1,1-dimethylallyl)-1,3,6,7-tetrahydroxy-4-(3-methylbut-2-enyl)xanthen-9-one, 303007-89-8 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P35610, O75908, n.a. |
| Iupac Name | 1,3,6,7-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 1.0 |
| Target Id | NPT1214, NPT2584 |
| Xlogp | 6.0 |
| Molecular Formula | C23H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFYDCUMYVXSZFJ-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -3.192 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.669 |
| Compound Name | Macluraxanthone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.492463179310345 |
| Inchi | InChI=1S/C23H24O6/c1-6-23(4,5)18-20(27)12(8-7-11(2)3)22-17(21(18)28)19(26)13-9-14(24)15(25)10-16(13)29-22/h6-7,9-10,24-25,27-28H,1,8H2,2-5H3 |
| Smiles | CC(=CCC1=C(C(=C(C2=C1OC3=CC(=C(C=C3C2=O)O)O)O)C(C)(C)C=C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Maclura Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all