Calocarpin

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	4843ee94-5614-4245-be4a-b54f89474388
Taxonomy	Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
IUPAC Name	2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
SMILES (Canonical)	CC(=CCC1=CC2=C(C=C1O)OCC3C2OC4=C3C=CC(=C4)O)C
SMILES (Isomeric)	CC(=CCC1=CC2=C(C=C1O)OCC3C2OC4=C3C=CC(=C4)O)C
InChI	InChI=1S/C20H20O4/c1-11(2)3-4-12-7-15-18(9-17(12)22)23-10-16-14-6-5-13(21)8-19(14)24-20(15)16/h3,5-9,16,20-22H,4,10H2,1-2H3
InChI Key	CYXCYFYWIZXENQ-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₀O₄
Molecular Weight	324.40 g/mol
Exact Mass	324.13615911 g/mol
Topological Polar Surface Area (TPSA)	58.90 Å²
XlogP	4.20
Atomic LogP (AlogP)	4.22
H-Bond Acceptor	4
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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3,9-Dihydroxy-2-prenylpterocarpan

CHEBI:189494

LMPK12070012

2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzouro[3,2-c]chromene-3,9-diol

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	+	0.9930	99.30%
Caco-2	+	0.5906	59.06%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8361	83.61%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.8913	89.13%
OATP1B3 inhibitior	+	0.9644	96.44%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8527	85.27%
P-glycoprotein inhibitior	-	0.5360	53.60%
P-glycoprotein substrate	-	0.5990	59.90%
CYP3A4 substrate	+	0.5220	52.20%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	+	0.4888	48.88%
CYP3A4 inhibition	-	0.5148	51.48%
CYP2C9 inhibition	+	0.8874	88.74%
CYP2C19 inhibition	+	0.8871	88.71%
CYP2D6 inhibition	-	0.6034	60.34%
CYP1A2 inhibition	+	0.9143	91.43%
CYP2C8 inhibition	+	0.5550	55.50%
CYP inhibitory promiscuity	+	0.9189	91.89%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6627	66.27%
Eye corrosion	-	0.9903	99.03%
Eye irritation	+	0.5716	57.16%
Skin irritation	-	0.7632	76.32%
Skin corrosion	-	0.9286	92.86%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4391	43.91%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.6698	66.98%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6556	65.56%
Acute Oral Toxicity (c)	III	0.5867	58.67%
Estrogen receptor binding	+	0.8436	84.36%
Androgen receptor binding	+	0.6247	62.47%
Thyroid receptor binding	+	0.6799	67.99%
Glucocorticoid receptor binding	+	0.8104	81.04%
Aromatase binding	-	0.4916	49.16%
PPAR gamma	+	0.8506	85.06%
Honey bee toxicity	-	0.8806	88.06%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9912	99.12%

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	99.01%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.67%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.17%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.92%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.74%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.56%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.40%	100.00%
CHEMBL240	Q12809	HERG	88.05%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.54%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.37%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.21%	95.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.13%	93.10%
CHEMBL226	P30542	Adenosine A1 receptor	83.57%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.14%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.02%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.72%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.45%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	81.77%	83.82%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.76%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.43%	99.17%

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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