Cnidimol A

Details

• Internal ID: 3bf1e0aa-6525-48e8-b006-ab90c632f484
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5,7-dihydroxy-6-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-methylchromen-4-one
• SMILES (Canonical): CC1=CC(=O)C2=C(O1)C=C(C(=C2O)CC=C(C)CO)O
• SMILES (Isomeric): CC1=CC(=O)C2=C(O1)C=C(C(=C2O)C/C=C(/C)\CO)O
• InChI: InChI=1S/C15H16O5/c1-8(7-16)3-4-10-11(17)6-13-14(15(10)19)12(18)5-9(2)20-13/h3,5-6,16-17,19H,4,7H2,1-2H3/b8-3-
• InChI Key: UXNWJSOMYWKDPT-BAQGIRSFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.99
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• 103629-80-7
• CnidimolA
• 5,7-dihydroxy-6-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-methylchromen-4-one
• AKOS040761518
• F92953

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9694	96.94%
Caco-2	+	0.7410	74.10%
Blood Brain Barrier	-	0.5951	59.51%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6814	68.14%
OATP2B1 inhibitior	+	0.5738	57.38%
OATP1B1 inhibitior	+	0.9223	92.23%
OATP1B3 inhibitior	+	0.9606	96.06%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7774	77.74%
P-glycoprotein inhibitior	-	0.8979	89.79%
P-glycoprotein substrate	-	0.8683	86.83%
CYP3A4 substrate	+	0.5061	50.61%
CYP2C9 substrate	-	0.5826	58.26%
CYP2D6 substrate	-	0.8345	83.45%
CYP3A4 inhibition	+	0.6654	66.54%
CYP2C9 inhibition	-	0.5440	54.40%
CYP2C19 inhibition	+	0.6744	67.44%
CYP2D6 inhibition	-	0.6670	66.70%
CYP1A2 inhibition	+	0.8826	88.26%
CYP2C8 inhibition	-	0.7614	76.14%
CYP inhibitory promiscuity	+	0.8234	82.34%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7610	76.10%
Eye corrosion	-	0.9900	99.00%
Eye irritation	+	0.8777	87.77%
Skin irritation	-	0.7569	75.69%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6420	64.20%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.7954	79.54%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8342	83.42%
Acute Oral Toxicity (c)	III	0.4699	46.99%
Estrogen receptor binding	+	0.7455	74.55%
Androgen receptor binding	+	0.6495	64.95%
Thyroid receptor binding	-	0.6943	69.43%
Glucocorticoid receptor binding	+	0.8391	83.91%
Aromatase binding	+	0.6751	67.51%
PPAR gamma	+	0.8851	88.51%
Honey bee toxicity	-	0.9068	90.68%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9958	99.58%

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	98.85%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	97.15%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	95.05%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.96%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.78%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.59%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.60%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.17%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.92%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.90%	86.92%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.53%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.30%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.21%	99.17%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	80.02%	97.88%

Plants that contains it

• Cnidium japonicum
• Cnidium monnieri

Cross-Links

• PubChem: 102337144
• LOTUS: LTS0245419
• wikiData: Q104400359