Colpuchol acetate

Details

• Internal ID: a1d9097e-891f-44a3-9c46-52d7129c266f
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: [(E)-3-(2,2-dimethylchromen-6-yl)prop-2-enyl] acetate
• SMILES (Canonical): CC(=O)OCC=CC1=CC2=C(C=C1)OC(C=C2)(C)C
• SMILES (Isomeric): CC(=O)OC/C=C/C1=CC2=C(C=C1)OC(C=C2)(C)C
• InChI: InChI=1S/C16H18O3/c1-12(17)18-10-4-5-13-6-7-15-14(11-13)8-9-16(2,3)19-15/h4-9,11H,10H2,1-3H3/b5-4+
• InChI Key: JGGUIQGOWAWQNA-SNAWJCMRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₃
• Molecular Weight: 258.31 g/mol
• Exact Mass: 258.125594432 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.45
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.8849	88.49%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8094	80.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9012	90.12%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8890	88.90%
P-glycoprotein inhibitior	-	0.9010	90.10%
P-glycoprotein substrate	-	0.8936	89.36%
CYP3A4 substrate	+	0.5517	55.17%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.8286	82.86%
CYP3A4 inhibition	-	0.8413	84.13%
CYP2C9 inhibition	+	0.6469	64.69%
CYP2C19 inhibition	+	0.8061	80.61%
CYP2D6 inhibition	-	0.7943	79.43%
CYP1A2 inhibition	+	0.8905	89.05%
CYP2C8 inhibition	-	0.5821	58.21%
CYP inhibitory promiscuity	+	0.8632	86.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8013	80.13%
Carcinogenicity (trinary)	Non-required	0.6386	63.86%
Eye corrosion	-	0.9600	96.00%
Eye irritation	-	0.4928	49.28%
Skin irritation	-	0.7133	71.33%
Skin corrosion	-	0.9680	96.80%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7479	74.79%
Micronuclear	-	0.7826	78.26%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.5275	52.75%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.5788	57.88%
Acute Oral Toxicity (c)	III	0.6668	66.68%
Estrogen receptor binding	+	0.8390	83.90%
Androgen receptor binding	-	0.4946	49.46%
Thyroid receptor binding	-	0.5311	53.11%
Glucocorticoid receptor binding	-	0.5905	59.05%
Aromatase binding	+	0.7089	70.89%
PPAR gamma	-	0.7200	72.00%
Honey bee toxicity	-	0.9058	90.58%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5707	57.07%
Fish aquatic toxicity	+	0.9854	98.54%

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	97.55%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.24%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.28%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	93.89%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.90%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.88%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.72%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.69%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.66%	94.73%
CHEMBL4208	P20618	Proteasome component C5	87.10%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.87%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.84%	95.56%

Plants that contains it

• Coleonema pulchellum
• Corymbia scabrida

Cross-Links

• PubChem: 10491431
• NPASS: NPC301064
• LOTUS: LTS0162475
• wikiData: Q105127349