Corylidin

Details

• Internal ID: dcb3f495-8363-44ec-9c74-1a645f744da3
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Coumestans
• IUPAC Name: 6,18,19-trihydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,13,15(20)-heptaen-11-one
• SMILES (Canonical): CC1(C(C(C2=C(O1)C=C3C(=C2)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)O)O)C
• SMILES (Isomeric): CC1(C(C(C2=C(O1)C=C3C(=C2)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)O)O)C
• InChI: InChI=1S/C20H16O7/c1-20(2)18(23)16(22)10-6-11-13(7-14(10)27-20)26-19(24)15-9-4-3-8(21)5-12(9)25-17(11)15/h3-7,16,18,21-23H,1-2H3
• InChI Key: QYJUEWQOEZPDIA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₇
• Molecular Weight: 368.30 g/mol
• Exact Mass: 368.08960285 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• CHEBI:185720
• LMPK12090015
• 6,18,19-trihydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,13,15(20)-heptaen-11-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9417	94.17%
Caco-2	-	0.6793	67.93%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8097	80.97%
OATP2B1 inhibitior	+	0.5619	56.19%
OATP1B1 inhibitior	+	0.8400	84.00%
OATP1B3 inhibitior	+	0.9268	92.68%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7532	75.32%
P-glycoprotein inhibitior	-	0.5440	54.40%
P-glycoprotein substrate	+	0.5062	50.62%
CYP3A4 substrate	+	0.6030	60.30%
CYP2C9 substrate	-	0.6297	62.97%
CYP2D6 substrate	-	0.8290	82.90%
CYP3A4 inhibition	-	0.6759	67.59%
CYP2C9 inhibition	-	0.6496	64.96%
CYP2C19 inhibition	-	0.6465	64.65%
CYP2D6 inhibition	-	0.8382	83.82%
CYP1A2 inhibition	-	0.6073	60.73%
CYP2C8 inhibition	+	0.6163	61.63%
CYP inhibitory promiscuity	-	0.7592	75.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4891	48.91%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.8549	85.49%
Skin irritation	-	0.6576	65.76%
Skin corrosion	-	0.9131	91.31%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7404	74.04%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.6947	69.47%
skin sensitisation	-	0.7654	76.54%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.5862	58.62%
Acute Oral Toxicity (c)	III	0.5458	54.58%
Estrogen receptor binding	+	0.8255	82.55%
Androgen receptor binding	+	0.7542	75.42%
Thyroid receptor binding	+	0.6650	66.50%
Glucocorticoid receptor binding	+	0.7979	79.79%
Aromatase binding	+	0.7440	74.40%
PPAR gamma	+	0.8369	83.69%
Honey bee toxicity	-	0.7597	75.97%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9740	97.40%

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	99.44%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.71%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.54%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.68%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.85%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.47%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.32%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.83%	94.73%
CHEMBL240	Q12809	HERG	86.55%	89.76%

Plants that contains it

• Corydalis turtschaninovii
• Corydalis yanhusuo
• Cullen corylifolium

Cross-Links

• PubChem: 5316096
• NPASS: NPC69999
• LOTUS: LTS0250633
• wikiData: Q105230208