omega-Hydroxyisodillapiole

Details

• Internal ID: be3b4b49-55e4-4f9a-8528-f6d9f9c8cc8d
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: (E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)prop-2-en-1-ol
• SMILES (Canonical): COC1=C(C2=C(C=C1C=CCO)OCO2)OC
• SMILES (Isomeric): COC1=C(C2=C(C=C1/C=C/CO)OCO2)OC
• InChI: InChI=1S/C12H14O5/c1-14-10-8(4-3-5-13)6-9-11(12(10)15-2)17-7-16-9/h3-4,6,13H,5,7H2,1-2H3/b4-3+
• InChI Key: SNICMNWLOMALIJ-ONEGZZNKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₅
• Molecular Weight: 238.24 g/mol
• Exact Mass: 238.08412354 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.44
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEMBL506422
• 38971-73-2
• NSC145691
• BDBM50242108
• NSC-145691

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9746	97.46%
Caco-2	+	0.8149	81.49%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6187	61.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9067	90.67%
OATP1B3 inhibitior	+	0.9638	96.38%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5114	51.14%
P-glycoprotein inhibitior	-	0.9596	95.96%
P-glycoprotein substrate	-	0.9388	93.88%
CYP3A4 substrate	-	0.6051	60.51%
CYP2C9 substrate	+	0.5714	57.14%
CYP2D6 substrate	-	0.7160	71.60%
CYP3A4 inhibition	+	0.7074	70.74%
CYP2C9 inhibition	-	0.6005	60.05%
CYP2C19 inhibition	+	0.6368	63.68%
CYP2D6 inhibition	+	0.5873	58.73%
CYP1A2 inhibition	-	0.6875	68.75%
CYP2C8 inhibition	-	0.8579	85.79%
CYP inhibitory promiscuity	+	0.8101	81.01%
UGT catelyzed	-	0.9000	90.00%
Carcinogenicity (binary)	-	0.9248	92.48%
Carcinogenicity (trinary)	Non-required	0.3986	39.86%
Eye corrosion	-	0.9777	97.77%
Eye irritation	+	0.7589	75.89%
Skin irritation	-	0.6995	69.95%
Skin corrosion	-	0.9382	93.82%
Ames mutagenesis	-	0.6054	60.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6445	64.45%
Micronuclear	+	0.5281	52.81%
Hepatotoxicity	+	0.5178	51.78%
skin sensitisation	+	0.5443	54.43%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7004	70.04%
Acute Oral Toxicity (c)	III	0.6030	60.30%
Estrogen receptor binding	+	0.5353	53.53%
Androgen receptor binding	-	0.6538	65.38%
Thyroid receptor binding	-	0.6147	61.47%
Glucocorticoid receptor binding	-	0.6667	66.67%
Aromatase binding	-	0.7875	78.75%
PPAR gamma	-	0.6306	63.06%
Honey bee toxicity	-	0.9284	92.84%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.7534	75.34%

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	98.58%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.58%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.89%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.11%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.45%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.82%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.20%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.05%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.82%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.29%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	83.01%	94.73%

Plants that contains it

• Piper hispidum

Cross-Links

• PubChem: 6241978
• LOTUS: LTS0176009
• wikiData: Q105256450