Dehydrogingerdione

Details

• Internal ID: 6c750c26-df86-469f-8aa6-f0b4219a6505
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: (1Z,3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)deca-1,3-dien-5-one
• SMILES (Canonical): CCCCCC(=O)C=C(C=CC1=CC(=C(C=C1)O)OC)O
• SMILES (Isomeric): CCCCCC(=O)/C=C(/C=C\C1=CC(=C(C=C1)O)OC)\O
• InChI: InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-12,19-20H,3-6H2,1-2H3/b9-7-,15-12-
• InChI Key: FZWNRFAUDBWSKY-YUKZMVOFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₄
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.01
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9876	98.76%
Caco-2	+	0.7248	72.48%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8624	86.24%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.8942	89.42%
OATP1B3 inhibitior	+	0.9501	95.01%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8314	83.14%
BSEP inhibitior	-	0.4547	45.47%
P-glycoprotein inhibitior	-	0.8514	85.14%
P-glycoprotein substrate	-	0.8025	80.25%
CYP3A4 substrate	-	0.5476	54.76%
CYP2C9 substrate	-	0.7985	79.85%
CYP2D6 substrate	-	0.8343	83.43%
CYP3A4 inhibition	-	0.6605	66.05%
CYP2C9 inhibition	-	0.7217	72.17%
CYP2C19 inhibition	+	0.7248	72.48%
CYP2D6 inhibition	-	0.6421	64.21%
CYP1A2 inhibition	+	0.7591	75.91%
CYP2C8 inhibition	+	0.8763	87.63%
CYP inhibitory promiscuity	+	0.5753	57.53%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7586	75.86%
Carcinogenicity (trinary)	Non-required	0.6939	69.39%
Eye corrosion	-	0.9735	97.35%
Eye irritation	+	0.6333	63.33%
Skin irritation	-	0.6350	63.50%
Skin corrosion	-	0.9350	93.50%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7393	73.93%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.8301	83.01%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.8575	85.75%
Acute Oral Toxicity (c)	III	0.5709	57.09%
Estrogen receptor binding	+	0.8970	89.70%
Androgen receptor binding	+	0.7466	74.66%
Thyroid receptor binding	+	0.6968	69.68%
Glucocorticoid receptor binding	+	0.8290	82.90%
Aromatase binding	+	0.7001	70.01%
PPAR gamma	+	0.7992	79.92%
Honey bee toxicity	-	0.9735	97.35%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5910	59.10%
Fish aquatic toxicity	+	0.9895	98.95%

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	98.55%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.83%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.46%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.82%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.96%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.14%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.56%	95.56%
CHEMBL3194	P02766	Transthyretin	91.48%	90.71%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.34%	92.08%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.50%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.06%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	86.63%	90.20%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.21%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.20%	89.00%
CHEMBL1907	P15144	Aminopeptidase N	81.93%	93.31%

Plants that contains it

• Zingiber officinale

Cross-Links

• PubChem: 5316449
• NPASS: NPC99039