(5R)-2-[(E)-2,4-Hexadiyne-1-ylidene]-1,6-dioxaspiro[4.4]nona-3,7-diene

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	0be52c84-01f0-431a-a88a-a05163f2667f
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
IUPAC Name	(2E,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene
SMILES (Canonical)	CC#CC#CC=C1C=CC2(O1)CC=CO2
SMILES (Isomeric)	CC#CC#C/C=C/1\C=C[C@]2(O1)CC=CO2
InChI	InChI=1S/C13H10O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h6-8,10-11H,9H2,1H3/b12-7+/t13-/m1/s1
InChI Key	IBELVOGDVQQPMZ-BWODNOAJSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₁₃H₁₀O₂
Molecular Weight	198.22 g/mol
Exact Mass	198.068079557 g/mol
Topological Polar Surface Area (TPSA)	18.50 Å²
XlogP	2.70
Atomic LogP (AlogP)	2.11
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

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(5R)-2-[(E)-2,4-Hexadiyne-1-ylidene]-1,6-dioxaspiro[4.4]nona-3,7-diene

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9899	98.99%
Caco-2	+	0.8471	84.71%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4091	40.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9120	91.20%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7123	71.23%
P-glycoprotein inhibitior	-	0.9695	96.95%
P-glycoprotein substrate	-	0.8752	87.52%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.5962	59.62%
CYP2D6 substrate	-	0.8164	81.64%
CYP3A4 inhibition	-	0.9413	94.13%
CYP2C9 inhibition	-	0.8786	87.86%
CYP2C19 inhibition	-	0.7672	76.72%
CYP2D6 inhibition	-	0.9553	95.53%
CYP1A2 inhibition	-	0.7169	71.69%
CYP2C8 inhibition	-	0.8584	85.84%
CYP inhibitory promiscuity	-	0.7033	70.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7317	73.17%
Carcinogenicity (trinary)	Warning	0.3830	38.30%
Eye corrosion	+	0.5000	50.00%
Eye irritation	+	0.7544	75.44%
Skin irritation	+	0.6477	64.77%
Skin corrosion	-	0.6683	66.83%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6200	62.00%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.6553	65.53%
skin sensitisation	+	0.5472	54.72%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.7690	76.90%
Acute Oral Toxicity (c)	III	0.7074	70.74%
Estrogen receptor binding	-	0.6615	66.15%
Androgen receptor binding	-	0.5816	58.16%
Thyroid receptor binding	-	0.5598	55.98%
Glucocorticoid receptor binding	+	0.5592	55.92%
Aromatase binding	+	0.5592	55.92%
PPAR gamma	-	0.5088	50.88%
Honey bee toxicity	-	0.8686	86.86%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.6579	65.79%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	91.37%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	88.86%	90.17%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	87.10%	80.96%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.27%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.32%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.51%	86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Betula maximowicziana

Calanthe arisanensis

Choisya arizonica

Chrysosplenium oppositifolium

Epimedium sagittatum

Eriogonum nudum