Isocryptomerin

Details

• Internal ID: 04ad4b81-faae-42b3-9cf6-57d5d405b241
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
• SMILES (Canonical): COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O
• SMILES (Isomeric): COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O
• InChI: InChI=1S/C31H20O10/c1-38-27-14-26-29(22(36)13-24(41-26)15-2-6-17(32)7-3-15)30(37)31(27)39-19-8-4-16(5-9-19)23-12-21(35)28-20(34)10-18(33)11-25(28)40-23/h2-14,32-34,37H,1H3
• InChI Key: PTKBMDRXKOIHCA-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₂₀O₁₀
• Molecular Weight: 552.50 g/mol
• Exact Mass: 552.10564683 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.86
• H-Bond Acceptor: 10
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

• lsocryptomerin
• 20931-58-2
• CHEMBL3589108
• 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
• Isocyptomerin
• SCHEMBL13485651
• BDBM50522702
• HY-N11506
• XI161807
• CS-0648281
• 6-[4-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one
• 6-[4-(5,7-dihydroxy-4-oxo-chromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromen-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9106	91.06%
Caco-2	-	0.8409	84.09%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6802	68.02%
OATP2B1 inhibitior	-	0.5642	56.42%
OATP1B1 inhibitior	+	0.8374	83.74%
OATP1B3 inhibitior	+	0.9730	97.30%
MATE1 inhibitior	+	0.5600	56.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8446	84.46%
P-glycoprotein inhibitior	+	0.8362	83.62%
P-glycoprotein substrate	-	0.7252	72.52%
CYP3A4 substrate	+	0.6343	63.43%
CYP2C9 substrate	-	0.6296	62.96%
CYP2D6 substrate	-	0.8329	83.29%
CYP3A4 inhibition	+	0.5362	53.62%
CYP2C9 inhibition	+	0.6558	65.58%
CYP2C19 inhibition	+	0.6148	61.48%
CYP2D6 inhibition	-	0.7981	79.81%
CYP1A2 inhibition	+	0.7307	73.07%
CYP2C8 inhibition	+	0.9219	92.19%
CYP inhibitory promiscuity	+	0.6253	62.53%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5985	59.85%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.8621	86.21%
Skin irritation	-	0.6487	64.87%
Skin corrosion	-	0.9187	91.87%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6364	63.64%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.9267	92.67%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6837	68.37%
Acute Oral Toxicity (c)	III	0.7039	70.39%
Estrogen receptor binding	+	0.8628	86.28%
Androgen receptor binding	+	0.9301	93.01%
Thyroid receptor binding	+	0.6181	61.81%
Glucocorticoid receptor binding	+	0.8583	85.83%
Aromatase binding	+	0.6029	60.29%
PPAR gamma	+	0.7736	77.36%
Honey bee toxicity	-	0.7387	73.87%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5549	55.49%
Fish aquatic toxicity	+	0.8480	84.80%

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	99.14%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	98.44%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	97.27%	99.15%
CHEMBL3194	P02766	Transthyretin	96.72%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.84%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.63%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.75%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.11%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.60%	99.17%
CHEMBL242	Q92731	Estrogen receptor beta	89.69%	98.35%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.80%	95.78%
CHEMBL4208	P20618	Proteasome component C5	87.81%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.59%	85.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.56%	93.99%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.38%	90.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.00%	96.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.06%	95.89%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.04%	94.42%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	81.62%	89.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.54%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.50%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	80.22%	94.73%

Plants that contains it

• Chamaecyparis obtusa
• Chamaecyparis pisifera
• Cupressus sempervirens
• Juniperus virginiana
• Metasequoia glyptostroboides
• Quercus infectoria
• Selaginella denticulata
• Selaginella kraussiana
• Selaginella pulvinata
• Selaginella tamariscina
• Selaginella willdenowii
• Taiwania cryptomerioides
• Taxodium distichum

Cross-Links

• PubChem: 5318537
• NPASS: NPC272064
• LOTUS: LTS0249955
• wikiData: Q104396982