(8Z)-2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),8,10(15),11,13,17,19,21(29),24,27-tridecaene-4,12-diol

Details

• Internal ID: 759dacaa-cfb1-4f63-b000-f2a72eab245d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: (8Z)-2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),8,10(15),11,13,17,19,21(29),24,27-tridecaene-4,12-diol
• InChI: InChI=1S/C28H22O4/c29-23-11-15-27-22(18-23)10-6-21-9-14-26(30)28(17-21)31-24-12-7-19(8-13-24)4-5-20-2-1-3-25(16-20)32-27/h1-3,6-18,29-30H,4-5H2/b10-6-
• InChI Key: MOTBWTKNDKAKBC-POHAHGRESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₂O₄
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.15180918 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 6.95
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9677	96.77%
Caco-2	-	0.7399	73.99%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7030	70.30%
OATP2B1 inhibitior	-	0.5809	58.09%
OATP1B1 inhibitior	+	0.9179	91.79%
OATP1B3 inhibitior	+	0.9369	93.69%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8357	83.57%
P-glycoprotein inhibitior	+	0.7316	73.16%
P-glycoprotein substrate	-	0.7187	71.87%
CYP3A4 substrate	+	0.5537	55.37%
CYP2C9 substrate	+	0.7842	78.42%
CYP2D6 substrate	-	0.6707	67.07%
CYP3A4 inhibition	-	0.7627	76.27%
CYP2C9 inhibition	+	0.6296	62.96%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8719	87.19%
CYP1A2 inhibition	+	0.7495	74.95%
CYP2C8 inhibition	+	0.5537	55.37%
CYP inhibitory promiscuity	+	0.6258	62.58%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8318	83.18%
Carcinogenicity (trinary)	Non-required	0.4461	44.61%
Eye corrosion	-	0.9632	96.32%
Eye irritation	+	0.8047	80.47%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9556	95.56%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6869	68.69%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.5218	52.18%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5188	51.88%
Acute Oral Toxicity (c)	III	0.7096	70.96%
Estrogen receptor binding	+	0.9034	90.34%
Androgen receptor binding	+	0.9109	91.09%
Thyroid receptor binding	+	0.6645	66.45%
Glucocorticoid receptor binding	+	0.7769	77.69%
Aromatase binding	+	0.7178	71.78%
PPAR gamma	+	0.9019	90.19%
Honey bee toxicity	-	0.8993	89.93%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8909	89.09%

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	97.95%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.50%	91.49%
CHEMBL2581	P07339	Cathepsin D	92.81%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.76%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.88%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.81%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.27%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.42%	96.09%
CHEMBL2535	P11166	Glucose transporter	83.81%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	82.15%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.95%	99.17%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	80.87%	91.65%

Plants that contains it

• Ptychanthus striatus

Cross-Links

• PubChem: 101036901
• LOTUS: LTS0144647
• wikiData: Q105169137