Isodehydrocycloxanthohumol hydrate

Details

• Internal ID: 7c5c2a14-5ecd-49b2-9542-b05887c3ec0a
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones
• IUPAC Name: (E)-1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
• SMILES (Canonical): CC1(CCC2=C(C(=C(C=C2O1)OC)C(=O)C=CC3=CC=C(C=C3)O)O)C
• SMILES (Isomeric): CC1(CCC2=C(C(=C(C=C2O1)OC)C(=O)/C=C/C3=CC=C(C=C3)O)O)C
• InChI: InChI=1S/C21H22O5/c1-21(2)11-10-15-17(26-21)12-18(25-3)19(20(15)24)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,12,22,24H,10-11H2,1-3H3/b9-6+
• InChI Key: DCKAGTTYZUDEDQ-RMKNXTFCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₅
• Molecular Weight: 354.40 g/mol
• Exact Mass: 354.14672380 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 4.50

Synonyms

• 6'',6''-Dimethyl-4'',5''-dihydropyrano[2'',3'':4',3']-4,2'-dihydroxy-6'-methoxychalcone
• CHEMBL447053
• 4'',5''-Dehydroxanthohumol C
• SCHEMBL14249291
• SCHEMBL14249292
• DCKAGTTYZUDEDQ-RMKNXTFCSA-N
• LMPK12120298
• (E)-1-(5-hydroxy-7-methoxy-2,2-dimethylchroman-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.78%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	96.30%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.18%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.77%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.91%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	91.53%	91.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.36%	89.00%
CHEMBL3194	P02766	Transthyretin	88.49%	90.71%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	87.28%	98.21%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.06%	89.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.68%	96.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.66%	89.50%
CHEMBL2535	P11166	Glucose transporter	85.37%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.23%	95.50%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.86%	93.10%
CHEMBL2581	P07339	Cathepsin D	84.03%	98.95%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	83.91%	89.44%
CHEMBL4208	P20618	Proteasome component C5	83.30%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.88%	99.17%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	82.39%	85.49%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.15%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.03%	91.07%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.10%	90.71%

Plants that contains it

• Alkanna cappadocica
• Artemisia rupestris subsp. rupestris
• Atalantia racemosa
• Buddleja cordata
• Crambe tatarica
• Diospyros eriantha
• Fritillaria monantha
• Hoffmannia strigillosa
• Humulus lupulus
• Millettia erythrocalyx
• Myrsine lancifolia
• Ononis vaginalis
• Pteris semipinnata
• Salvia hispanica
• Scorzonera pseudodivaricata
• Stenocereus griseus
• Syncarpia hillii

Cross-Links

• PubChem: 21574256
• NPASS: NPC166138
• ChEMBL: CHEMBL447053
• LOTUS: LTS0137876
• wikiData: Q76511999