3-Hydroxy-2-[2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one

Details

• Internal ID: 99d32735-d0f5-4f2f-98ae-b5ee18c7fbc0
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: 3-hydroxy-2-[2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
• InChI: InChI=1S/C26H34O14/c1-9-16(28)19(31)21(33)24(36-9)35-8-14-18(30)20(32)22(34)25(39-14)40-26(2,3)23-17(29)11-6-10-4-5-15(27)37-12(10)7-13(11)38-23/h4-7,9,14,16-25,28-34H,8H2,1-3H3
• InChI Key: CFGPLTHPNSEGOA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₁₄
• Molecular Weight: 570.50 g/mol
• Exact Mass: 570.19485575 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: -2.40
• Atomic LogP (AlogP): -1.97
• H-Bond Acceptor: 14
• H-Bond Donor: 7
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7090	70.90%
Caco-2	-	0.8776	87.76%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7908	79.08%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8660	86.60%
OATP1B3 inhibitior	+	0.9233	92.33%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7352	73.52%
P-glycoprotein inhibitior	-	0.5940	59.40%
P-glycoprotein substrate	-	0.5693	56.93%
CYP3A4 substrate	+	0.6183	61.83%
CYP2C9 substrate	-	0.8389	83.89%
CYP2D6 substrate	-	0.8552	85.52%
CYP3A4 inhibition	-	0.8886	88.86%
CYP2C9 inhibition	-	0.8000	80.00%
CYP2C19 inhibition	-	0.7297	72.97%
CYP2D6 inhibition	-	0.8853	88.53%
CYP1A2 inhibition	-	0.5895	58.95%
CYP2C8 inhibition	+	0.5181	51.81%
CYP inhibitory promiscuity	-	0.6258	62.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5543	55.43%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9401	94.01%
Skin irritation	-	0.8183	81.83%
Skin corrosion	-	0.9446	94.46%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3886	38.86%
Micronuclear	+	0.5933	59.33%
Hepatotoxicity	-	0.6217	62.17%
skin sensitisation	-	0.8591	85.91%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8915	89.15%
Acute Oral Toxicity (c)	III	0.6817	68.17%
Estrogen receptor binding	+	0.7962	79.62%
Androgen receptor binding	+	0.5361	53.61%
Thyroid receptor binding	+	0.5844	58.44%
Glucocorticoid receptor binding	+	0.6150	61.50%
Aromatase binding	+	0.6717	67.17%
PPAR gamma	+	0.7155	71.55%
Honey bee toxicity	-	0.8105	81.05%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9477	94.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.79%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.47%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.30%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	93.89%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.45%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.13%	97.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.37%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.13%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.81%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.50%	86.92%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.31%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.19%	99.17%

Plants that contains it

• Dorstenia brasiliensis

Cross-Links

• PubChem: 162909845
• LOTUS: LTS0215010
• wikiData: Q104956524