6-(2-Hydroxyethyl)-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-diol

Details

• Internal ID: 3f1784d0-58ce-48a1-a02d-8ea901766c3f
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 6-(2-hydroxyethyl)-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-diol
• SMILES (Canonical): C1C2C3=C(C(=C(C=C3)O)CCO)OC1C4=C(O2)C=C(C=C4)O
• SMILES (Isomeric): C1C2C3=C(C(=C(C=C3)O)CCO)OC1C4=C(O2)C=C(C=C4)O
• InChI: InChI=1S/C17H16O5/c18-6-5-10-13(20)4-3-12-16-8-15(22-17(10)12)11-2-1-9(19)7-14(11)21-16/h1-4,7,15-16,18-20H,5-6,8H2
• InChI Key: VFQJJICIZYJQOU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₅
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.09977361 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9025	90.25%
Caco-2	-	0.5341	53.41%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7698	76.98%
OATP2B1 inhibitior	-	0.7205	72.05%
OATP1B1 inhibitior	+	0.8713	87.13%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7134	71.34%
P-glycoprotein inhibitior	-	0.8160	81.60%
P-glycoprotein substrate	-	0.7509	75.09%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	+	0.5279	52.79%
CYP3A4 inhibition	-	0.8772	87.72%
CYP2C9 inhibition	-	0.6737	67.37%
CYP2C19 inhibition	-	0.5370	53.70%
CYP2D6 inhibition	-	0.7692	76.92%
CYP1A2 inhibition	-	0.5226	52.26%
CYP2C8 inhibition	+	0.6474	64.74%
CYP inhibitory promiscuity	-	0.7933	79.33%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6143	61.43%
Eye corrosion	-	0.9919	99.19%
Eye irritation	+	0.7021	70.21%
Skin irritation	-	0.7553	75.53%
Skin corrosion	-	0.9645	96.45%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4125	41.25%
Micronuclear	-	0.5741	57.41%
Hepatotoxicity	-	0.6266	62.66%
skin sensitisation	-	0.8260	82.60%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7367	73.67%
Acute Oral Toxicity (c)	III	0.5208	52.08%
Estrogen receptor binding	+	0.7667	76.67%
Androgen receptor binding	+	0.6896	68.96%
Thyroid receptor binding	+	0.7531	75.31%
Glucocorticoid receptor binding	+	0.7483	74.83%
Aromatase binding	+	0.6182	61.82%
PPAR gamma	+	0.7480	74.80%
Honey bee toxicity	-	0.8409	84.09%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.5988	59.88%

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	97.04%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.23%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.64%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.55%	83.82%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.00%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.00%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.50%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	84.61%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.60%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.79%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.76%	89.00%
CHEMBL3194	P02766	Transthyretin	82.57%	90.71%
CHEMBL236	P41143	Delta opioid receptor	81.43%	99.35%

Plants that contains it

• Morus mongolica

Cross-Links

• PubChem: 162868253
• LOTUS: LTS0224418
• wikiData: Q105285513