1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-diol

Details

• Internal ID: 94cb5244-6a40-4bf1-a40b-1ff7dc988deb
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Hydroxyflavonoids > 7-hydroxyflavonoids
• IUPAC Name: 1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-diol
• InChI: InChI=1S/C39H32O8/c1-20(2)4-10-27-31(42)13-12-30(38(27)45)39-37-28(26-11-9-25(41)19-34(26)46-39)14-21(3)15-29(37)36-33(44)16-22(17-35(36)47-39)5-6-23-7-8-24(40)18-32(23)43/h4-9,11-19,40-45H,10H2,1-3H3/b6-5+
• InChI Key: CTQZLJNGGADYPZ-AATRIKPKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₃₂O₈
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.20971797 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 8.50
• Atomic LogP (AlogP): 8.23
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9616	96.16%
Caco-2	-	0.8274	82.74%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6684	66.84%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.7997	79.97%
OATP1B3 inhibitior	+	0.8255	82.55%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9903	99.03%
P-glycoprotein inhibitior	+	0.8422	84.22%
P-glycoprotein substrate	+	0.6278	62.78%
CYP3A4 substrate	+	0.6684	66.84%
CYP2C9 substrate	+	0.5577	55.77%
CYP2D6 substrate	-	0.7191	71.91%
CYP3A4 inhibition	-	0.8255	82.55%
CYP2C9 inhibition	+	0.8169	81.69%
CYP2C19 inhibition	+	0.7665	76.65%
CYP2D6 inhibition	-	0.8930	89.30%
CYP1A2 inhibition	-	0.6988	69.88%
CYP2C8 inhibition	+	0.8622	86.22%
CYP inhibitory promiscuity	+	0.8044	80.44%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5933	59.33%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.7467	74.67%
Skin irritation	-	0.7273	72.73%
Skin corrosion	-	0.9268	92.68%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9173	91.73%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7644	76.44%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5778	57.78%
Acute Oral Toxicity (c)	III	0.5964	59.64%
Estrogen receptor binding	+	0.8871	88.71%
Androgen receptor binding	+	0.8220	82.20%
Thyroid receptor binding	+	0.6804	68.04%
Glucocorticoid receptor binding	+	0.8310	83.10%
Aromatase binding	+	0.5876	58.76%
PPAR gamma	+	0.8023	80.23%
Honey bee toxicity	-	0.7649	76.49%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9946	99.46%

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	99.88%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.22%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	95.72%	94.73%
CHEMBL2581	P07339	Cathepsin D	95.48%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.02%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.67%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.56%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.48%	95.56%
CHEMBL240	Q12809	HERG	92.03%	89.76%
CHEMBL3194	P02766	Transthyretin	91.16%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.75%	99.15%
CHEMBL4208	P20618	Proteasome component C5	90.18%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.52%	96.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	89.02%	91.38%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.56%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.42%	94.80%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	87.38%	91.79%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.09%	91.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.66%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.69%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.50%	96.09%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	83.34%	92.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.20%	97.21%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.53%	90.24%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.52%	90.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.62%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.62%	99.23%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.22%	93.10%

Plants that contains it

• Sorocea bonplandii

Cross-Links

• PubChem: 101685130
• LOTUS: LTS0244926
• wikiData: Q104970003