Cryptomerin A

Details

• Internal ID: 0b056a94-245b-45e7-ab9d-9ec3c5f6fb3b
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 4-O-methylated flavonoids
• IUPAC Name: 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
• SMILES (Canonical): COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O
• SMILES (Isomeric): COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O
• InChI: InChI=1S/C31H20O10/c1-38-18-6-2-15(3-7-18)25-13-22(35)29-27(41-25)14-23(36)31(30(29)37)39-19-8-4-16(5-9-19)24-12-21(34)28-20(33)10-17(32)11-26(28)40-24/h2-14,32-33,36-37H,1H3
• InChI Key: JLHZOLWNLOEMKU-UHFFFAOYSA-N
• Popularity: 1 reference 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

• CHEMBL4589690
• 22012-97-1
• BDBM50522695
• 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
• XC161687

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9106	91.06%
Caco-2	-	0.8543	85.43%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6802	68.02%
OATP2B1 inhibitior	-	0.5592	55.92%
OATP1B1 inhibitior	+	0.8592	85.92%
OATP1B3 inhibitior	+	0.9730	97.30%
MATE1 inhibitior	+	0.5600	56.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6009	60.09%
P-glycoprotein inhibitior	+	0.8033	80.33%
P-glycoprotein substrate	-	0.8606	86.06%
CYP3A4 substrate	+	0.6133	61.33%
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	+	0.8411	84.11%
CYP inhibitory promiscuity	+	0.6253	62.53%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5985	59.85%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.8514	85.14%
Skin irritation	-	0.6487	64.87%
Skin corrosion	-	0.9187	91.87%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4205	42.05%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.9267	92.67%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7312	73.12%
Acute Oral Toxicity (c)	III	0.7039	70.39%
Estrogen receptor binding	+	0.8716	87.16%
Androgen receptor binding	+	0.9403	94.03%
Thyroid receptor binding	+	0.6726	67.26%
Glucocorticoid receptor binding	+	0.8092	80.92%
Aromatase binding	+	0.5821	58.21%
PPAR gamma	+	0.7594	75.94%
Honey bee toxicity	-	0.8099	80.99%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
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	99.33%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	98.11%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.93%	94.00%
CHEMBL3194	P02766	Transthyretin	95.36%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.14%	95.56%
CHEMBL1929	P47989	Xanthine dehydrogenase	92.00%	96.12%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.92%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.88%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.34%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.37%	89.00%
CHEMBL4208	P20618	Proteasome component C5	89.18%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.69%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	86.23%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.46%	99.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.18%	93.65%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.83%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.74%	94.45%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.60%	94.42%
CHEMBL3401	O75469	Pregnane X receptor	82.16%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.57%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.20%	95.50%

Plants that contains it

• Breonia chinensis
• Campylotropis hirtella
• Ceropegia dichotoma
• Crinum moorei
• Crotalaria candicans
• Cryptomeria japonica
• Dendrobium loddigesii
• Distephanus angulifolius
• Eucalyptus apodophylla
• Glycosmis macrophylla
• Gypsophila perfoliata
• Hypericum polyanthemum
• Juniperus drupacea
• Lophostemon confertus
• Mentha × gentilis
• Ononis spinosa
• Orbivestus karaguensis
• Pentaclethra macrophylla
• Periploca sepium
• Pinalia japonica
• Plectranthus hereroensis
• Pterocaulon virgatum
• Rhodiola semenovii
• Salvia sessei
• Sonneratia caseolaris
• Stephania zippeliana
• Taxodium distichum
• Veronica polita

Cross-Links

• PubChem: 5316144
• NPASS: NPC271584
• LOTUS: LTS0060244
• wikiData: Q105130725