Bisbenzopyran

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	68dc24cb-2150-41e0-8753-52efac5768b3
Taxonomy	Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
IUPAC Name	3-(3,4-dihydro-2H-chromen-3-yl)-3,4-dihydro-2H-chromene
SMILES (Canonical)	C1C(COC2=CC=CC=C21)C3CC4=CC=CC=C4OC3
SMILES (Isomeric)	C1C(COC2=CC=CC=C21)C3CC4=CC=CC=C4OC3
InChI	InChI=1S/C18H18O2/c1-3-7-17-13(5-1)9-15(11-19-17)16-10-14-6-2-4-8-18(14)20-12-16/h1-8,15-16H,9-12H2
InChI Key	UZTAUYULOKFHMC-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₈H₁₈O₂
Molecular Weight	266.30 g/mol
Exact Mass	266.130679813 g/mol
Topological Polar Surface Area (TPSA)	18.50 Å²
XlogP	4.10
Atomic LogP (AlogP)	3.49
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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There are no found synonyms.

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	+	0.9964	99.64%
Caco-2	+	0.9446	94.46%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7650	76.50%
OATP2B1 inhibitior	-	0.8627	86.27%
OATP1B1 inhibitior	+	0.9721	97.21%
OATP1B3 inhibitior	+	0.9648	96.48%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.6634	66.34%
P-glycoprotein inhibitior	-	0.7062	70.62%
P-glycoprotein substrate	-	0.9343	93.43%
CYP3A4 substrate	-	0.7041	70.41%
CYP2C9 substrate	-	0.7933	79.33%
CYP2D6 substrate	+	0.6216	62.16%
CYP3A4 inhibition	-	0.8614	86.14%
CYP2C9 inhibition	+	0.5861	58.61%
CYP2C19 inhibition	+	0.7920	79.20%
CYP2D6 inhibition	-	0.7557	75.57%
CYP1A2 inhibition	+	0.7381	73.81%
CYP2C8 inhibition	-	0.9428	94.28%
CYP inhibitory promiscuity	+	0.7673	76.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8213	82.13%
Carcinogenicity (trinary)	Non-required	0.6457	64.57%
Eye corrosion	-	0.9492	94.92%
Eye irritation	+	0.7833	78.33%
Skin irritation	+	0.5086	50.86%
Skin corrosion	-	0.9513	95.13%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8258	82.58%
Micronuclear	-	0.5299	52.99%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8476	84.76%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.5688	56.88%
Acute Oral Toxicity (c)	III	0.7451	74.51%
Estrogen receptor binding	+	0.7754	77.54%
Androgen receptor binding	-	0.6110	61.10%
Thyroid receptor binding	-	0.6543	65.43%
Glucocorticoid receptor binding	-	0.9029	90.29%
Aromatase binding	-	0.5570	55.70%
PPAR gamma	-	0.7156	71.56%
Honey bee toxicity	-	0.8443	84.43%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.8000	80.00%
Fish aquatic toxicity	+	0.9337	93.37%

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	93.47%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.53%	95.56%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	82.99%	92.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.59%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.80%	97.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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