Columbianetin propionate

Details

• Internal ID: 9a9065ef-816f-4250-ae4a-de9f0daa7aeb
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins
• IUPAC Name: 2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl propanoate
• SMILES (Canonical): CCC(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3
• SMILES (Isomeric): CCC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3
• InChI: InChI=1S/C17H18O5/c1-4-14(18)22-17(2,3)13-9-11-12(20-13)7-5-10-6-8-15(19)21-16(10)11/h5-8,13H,4,9H2,1-3H3/t13-/m0/s1
• InChI Key: ZHPCIDFYPMOPEF-ZDUSSCGKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₅
• Molecular Weight: 302.32 g/mol
• Exact Mass: 302.11542367 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.83
• H-Bond Acceptor: 5
• 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	+	0.9906	99.06%
Caco-2	-	0.8343	83.43%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6553	65.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9329	93.29%
OATP1B3 inhibitior	+	0.9111	91.11%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.5832	58.32%
P-glycoprotein inhibitior	-	0.4799	47.99%
P-glycoprotein substrate	-	0.8135	81.35%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8149	81.49%
CYP2D6 substrate	-	0.8380	83.80%
CYP3A4 inhibition	-	0.8133	81.33%
CYP2C9 inhibition	-	0.5815	58.15%
CYP2C19 inhibition	+	0.5905	59.05%
CYP2D6 inhibition	-	0.9094	90.94%
CYP1A2 inhibition	-	0.6577	65.77%
CYP2C8 inhibition	-	0.6935	69.35%
CYP inhibitory promiscuity	-	0.5807	58.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4985	49.85%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9310	93.10%
Skin irritation	-	0.8140	81.40%
Skin corrosion	-	0.9289	92.89%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8354	83.54%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.7668	76.68%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7557	75.57%
Acute Oral Toxicity (c)	III	0.5825	58.25%
Estrogen receptor binding	+	0.8911	89.11%
Androgen receptor binding	+	0.6294	62.94%
Thyroid receptor binding	-	0.5448	54.48%
Glucocorticoid receptor binding	+	0.7010	70.10%
Aromatase binding	+	0.7345	73.45%
PPAR gamma	+	0.5405	54.05%
Honey bee toxicity	-	0.9402	94.02%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9835	98.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.76%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.60%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.83%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.49%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.36%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.39%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.92%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.73%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.56%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.86%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.70%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	81.28%	94.73%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.38%	95.71%

Plants that contains it

• Angelica biserrata
• Angelica pubescens

Cross-Links

• PubChem: 15389539
• NPASS: NPC170201
• LOTUS: LTS0104412
• wikiData: Q105375910