CID 71367372

Details

• Internal ID: e73b73f7-33dc-4267-b684-bd6fb2bbab95
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one
• InChI: InChI=1S/C21H22O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h3-6,8-9,11-14,23-24H,7,10H2,1-2H3
• InChI Key: QWMYYGNLMQEGNV-UHFFFAOYSA-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: 3.80
• Atomic LogP (AlogP): 3.89
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• 1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one
• CID 71367372
• DTXSID80790497
• 1,7-bis(4-hydroxy-3-methoxyphenyl)-4,6-heptadien-3one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9849	98.49%
Caco-2	-	0.6067	60.67%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8942	89.42%
OATP2B1 inhibitior	-	0.7109	71.09%
OATP1B1 inhibitior	+	0.9182	91.82%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9226	92.26%
P-glycoprotein inhibitior	+	0.6460	64.60%
P-glycoprotein substrate	-	0.8398	83.98%
CYP3A4 substrate	+	0.5350	53.50%
CYP2C9 substrate	-	0.7936	79.36%
CYP2D6 substrate	-	0.7873	78.73%
CYP3A4 inhibition	+	0.5125	51.25%
CYP2C9 inhibition	+	0.7164	71.64%
CYP2C19 inhibition	+	0.9209	92.09%
CYP2D6 inhibition	-	0.6921	69.21%
CYP1A2 inhibition	+	0.9198	91.98%
CYP2C8 inhibition	+	0.9311	93.11%
CYP inhibitory promiscuity	+	0.7197	71.97%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8025	80.25%
Carcinogenicity (trinary)	Non-required	0.7030	70.30%
Eye corrosion	-	0.9723	97.23%
Eye irritation	+	0.6547	65.47%
Skin irritation	-	0.7916	79.16%
Skin corrosion	-	0.9628	96.28%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3955	39.55%
Micronuclear	-	0.5823	58.23%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.8179	81.79%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.8156	81.56%
Acute Oral Toxicity (c)	III	0.7193	71.93%
Estrogen receptor binding	+	0.8555	85.55%
Androgen receptor binding	+	0.8109	81.09%
Thyroid receptor binding	+	0.7913	79.13%
Glucocorticoid receptor binding	+	0.9123	91.23%
Aromatase binding	+	0.7883	78.83%
PPAR gamma	+	0.7549	75.49%
Honey bee toxicity	-	0.9072	90.72%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5145	51.45%
Fish aquatic toxicity	+	0.9510	95.10%

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	98.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.01%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.63%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.00%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.02%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.82%	95.50%
CHEMBL3194	P02766	Transthyretin	89.60%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.90%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.60%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.83%	89.00%
CHEMBL1255126	O15151	Protein Mdm4	84.79%	90.20%
CHEMBL2535	P11166	Glucose transporter	84.31%	98.75%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.80%	90.24%
CHEMBL2581	P07339	Cathepsin D	82.28%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	80.84%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.73%	86.92%
CHEMBL4208	P20618	Proteasome component C5	80.69%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.36%	90.71%

Plants that contains it

• Lanxangia tsaoko

Cross-Links

• PubChem: 71367372
• LOTUS: LTS0000720
• wikiData: Q82758331