3,11,21,22-Tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,7,15-triol

Details

• Internal ID: c7ed4c08-5780-4d3e-bb0c-3f0aeda0db90
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,7,15-triol
• InChI: InChI=1S/C20H16O7/c21-9-6-7-19-14-8(9)2-1-3-11(14)26-20(27-19)15-12(25-19)5-4-10(22)13(15)16(23)17-18(20)24-17/h1-5,9,16-18,21-23H,6-7H2
• InChI Key: LDAZRCIVNCIMFP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₇
• Molecular Weight: 368.30 g/mol
• Exact Mass: 368.08960285 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7798	77.98%
Caco-2	-	0.7056	70.56%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5229	52.29%
OATP2B1 inhibitior	-	0.8613	86.13%
OATP1B1 inhibitior	+	0.8956	89.56%
OATP1B3 inhibitior	+	0.8663	86.63%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8175	81.75%
P-glycoprotein inhibitior	-	0.6831	68.31%
P-glycoprotein substrate	-	0.7097	70.97%
CYP3A4 substrate	+	0.6108	61.08%
CYP2C9 substrate	-	0.7895	78.95%
CYP2D6 substrate	-	0.6916	69.16%
CYP3A4 inhibition	-	0.8843	88.43%
CYP2C9 inhibition	-	0.8815	88.15%
CYP2C19 inhibition	-	0.7715	77.15%
CYP2D6 inhibition	-	0.8768	87.68%
CYP1A2 inhibition	-	0.8795	87.95%
CYP2C8 inhibition	+	0.5499	54.99%
CYP inhibitory promiscuity	-	0.9543	95.43%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5717	57.17%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.8045	80.45%
Skin irritation	-	0.6461	64.61%
Skin corrosion	-	0.9162	91.62%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6967	69.67%
Micronuclear	+	0.5459	54.59%
Hepatotoxicity	-	0.5154	51.54%
skin sensitisation	-	0.7400	74.00%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.6069	60.69%
Acute Oral Toxicity (c)	III	0.5613	56.13%
Estrogen receptor binding	+	0.8035	80.35%
Androgen receptor binding	+	0.6910	69.10%
Thyroid receptor binding	+	0.6381	63.81%
Glucocorticoid receptor binding	+	0.6130	61.30%
Aromatase binding	+	0.7014	70.14%
PPAR gamma	+	0.7826	78.26%
Honey bee toxicity	-	0.8557	85.57%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	-	0.5078	50.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.37%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.98%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.71%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.07%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.70%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.15%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.70%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.55%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.69%	94.45%
CHEMBL2581	P07339	Cathepsin D	82.04%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.74%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.10%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.95%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14845977
• LOTUS: LTS0051210
• wikiData: Q104170837