4,7,13,17-Tetramethyl-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadeca-6(10),7-dien-16-ol

Details

• Internal ID: 3e202157-7e5e-4ab0-9b78-2413b3a20794
• Taxonomy: Organoheterocyclic compounds > Cycloheptafurans
• IUPAC Name: 4,7,13,17-tetramethyl-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadeca-6(10),7-dien-16-ol
• InChI: InChI=1S/C20H26O4/c1-9-5-6-12-13(11(3)8-22-12)15-14(9)20-16(21)10(2)7-19(20,24-20)17-18(15,4)23-17/h8-10,14-17,21H,5-7H2,1-4H3
• InChI Key: JWYSIVSPWZLYSL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 58.40 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9654	96.54%
Caco-2	+	0.5595	55.95%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5768	57.68%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.9076	90.76%
OATP1B3 inhibitior	+	0.8521	85.21%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6821	68.21%
BSEP inhibitior	-	0.8126	81.26%
P-glycoprotein inhibitior	-	0.8198	81.98%
P-glycoprotein substrate	-	0.6786	67.86%
CYP3A4 substrate	+	0.6349	63.49%
CYP2C9 substrate	-	0.5816	58.16%
CYP2D6 substrate	-	0.6787	67.87%
CYP3A4 inhibition	-	0.8516	85.16%
CYP2C9 inhibition	-	0.7643	76.43%
CYP2C19 inhibition	-	0.7168	71.68%
CYP2D6 inhibition	-	0.9095	90.95%
CYP1A2 inhibition	+	0.5155	51.55%
CYP2C8 inhibition	+	0.4660	46.60%
CYP inhibitory promiscuity	-	0.8889	88.89%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5045	50.45%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9673	96.73%
Skin irritation	-	0.6534	65.34%
Skin corrosion	-	0.8577	85.77%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5424	54.24%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.6458	64.58%
skin sensitisation	-	0.8053	80.53%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8509	85.09%
Acute Oral Toxicity (c)	III	0.4747	47.47%
Estrogen receptor binding	+	0.8480	84.80%
Androgen receptor binding	+	0.7615	76.15%
Thyroid receptor binding	+	0.8012	80.12%
Glucocorticoid receptor binding	+	0.8448	84.48%
Aromatase binding	+	0.6531	65.31%
PPAR gamma	+	0.6129	61.29%
Honey bee toxicity	-	0.8429	84.29%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.8203	82.03%

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	93.13%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.87%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.54%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.81%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.02%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.93%	93.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.26%	92.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.16%	96.38%
CHEMBL2581	P07339	Cathepsin D	82.91%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.67%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.53%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.30%	97.14%

Plants that contains it

• Croton dichogamus

Cross-Links

• PubChem: 14287631
• LOTUS: LTS0062051
• wikiData: Q105136463