2-(2-Hydroxy-6-methylhept-5-en-2-yl)-9-methyl-2,3-dihydrofuro[3,2-c]chromen-4-one

Details

• Internal ID: 338d8ce5-d4ef-488b-985d-414efc07af70
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins
• IUPAC Name: 2-(2-hydroxy-6-methylhept-5-en-2-yl)-9-methyl-2,3-dihydrofuro[3,2-c]chromen-4-one
• InChI: InChI=1S/C20H24O4/c1-12(2)7-6-10-20(4,22)16-11-14-18(24-16)17-13(3)8-5-9-15(17)23-19(14)21/h5,7-9,16,22H,6,10-11H2,1-4H3
• InChI Key: WLCNFVPYTHKEQD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₄
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.16745924 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.90
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.7444	74.44%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8009	80.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8994	89.94%
OATP1B3 inhibitior	-	0.2811	28.11%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8469	84.69%
P-glycoprotein inhibitior	-	0.5985	59.85%
P-glycoprotein substrate	-	0.6564	65.64%
CYP3A4 substrate	+	0.5835	58.35%
CYP2C9 substrate	-	0.6233	62.33%
CYP2D6 substrate	-	0.8286	82.86%
CYP3A4 inhibition	-	0.6426	64.26%
CYP2C9 inhibition	-	0.6956	69.56%
CYP2C19 inhibition	-	0.6435	64.35%
CYP2D6 inhibition	-	0.8438	84.38%
CYP1A2 inhibition	-	0.5973	59.73%
CYP2C8 inhibition	-	0.7754	77.54%
CYP inhibitory promiscuity	-	0.8516	85.16%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5539	55.39%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.7266	72.66%
Skin irritation	-	0.6588	65.88%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	+	0.5046	50.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.7278	72.78%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5532	55.32%
skin sensitisation	-	0.7814	78.14%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.5838	58.38%
Acute Oral Toxicity (c)	I	0.3299	32.99%
Estrogen receptor binding	+	0.8508	85.08%
Androgen receptor binding	+	0.5312	53.12%
Thyroid receptor binding	-	0.4920	49.20%
Glucocorticoid receptor binding	+	0.7984	79.84%
Aromatase binding	-	0.5133	51.33%
PPAR gamma	+	0.8776	87.76%
Honey bee toxicity	-	0.8475	84.75%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9960	99.60%

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	97.32%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.57%	94.73%
CHEMBL2581	P07339	Cathepsin D	95.72%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.68%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.19%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.79%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.51%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	90.15%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.69%	99.23%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.27%	90.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.10%	95.89%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.62%	96.39%

Plants that contains it

• Mutisia spinosa

Cross-Links

• PubChem: 163013131
• LOTUS: LTS0169885
• wikiData: Q105307876