2-[3-[(3-Hydroxy-4-penta-1,3-dienyloxolan-2-yl)methylidene]pent-4-enyl]-4-penta-1,3-dienyloxolan-3-ol

Details

• Internal ID: f09d6bda-98b3-41aa-99fe-46c0ebd5da88
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 2-[3-[(3-hydroxy-4-penta-1,3-dienyloxolan-2-yl)methylidene]pent-4-enyl]-4-penta-1,3-dienyloxolan-3-ol
• SMILES (Canonical): CC=CC=CC1COC(C1O)CCC(=CC2C(C(CO2)C=CC=CC)O)C=C
• SMILES (Isomeric): CC=CC=CC1COC(C1O)CCC(=CC2C(C(CO2)C=CC=CC)O)C=C
• InChI: InChI=1S/C24H34O4/c1-4-7-9-11-19-16-27-21(23(19)25)14-13-18(6-3)15-22-24(26)20(17-28-22)12-10-8-5-2/h4-12,15,19-26H,3,13-14,16-17H2,1-2H3
• InChI Key: TVZDVFPOFVVQBJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₄
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.24570956 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.90
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8455	84.55%
Caco-2	-	0.5685	56.85%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8094	80.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8858	88.58%
OATP1B3 inhibitior	+	0.9619	96.19%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7320	73.20%
BSEP inhibitior	+	0.8991	89.91%
P-glycoprotein inhibitior	+	0.6265	62.65%
P-glycoprotein substrate	-	0.7692	76.92%
CYP3A4 substrate	+	0.5628	56.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7786	77.86%
CYP3A4 inhibition	-	0.9257	92.57%
CYP2C9 inhibition	-	0.8845	88.45%
CYP2C19 inhibition	-	0.8393	83.93%
CYP2D6 inhibition	-	0.9144	91.44%
CYP1A2 inhibition	-	0.8357	83.57%
CYP2C8 inhibition	-	0.6806	68.06%
CYP inhibitory promiscuity	-	0.8697	86.97%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.5537	55.37%
Eye corrosion	-	0.9679	96.79%
Eye irritation	-	0.9279	92.79%
Skin irritation	-	0.7533	75.33%
Skin corrosion	-	0.9334	93.34%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4072	40.72%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8244	82.44%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5855	58.55%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.8063	80.63%
Acute Oral Toxicity (c)	III	0.6034	60.34%
Estrogen receptor binding	+	0.8517	85.17%
Androgen receptor binding	-	0.5393	53.93%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6167	61.67%
Aromatase binding	-	0.5337	53.37%
PPAR gamma	+	0.6935	69.35%
Honey bee toxicity	-	0.6442	64.42%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.7563	75.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.06%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.96%	96.09%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	89.76%	97.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.84%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.19%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.92%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	82.94%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	82.77%	95.93%
CHEMBL5251	Q06187	Tyrosine-protein kinase BTK	81.81%	98.51%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.05%	96.61%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	81.05%	82.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.44%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.17%	95.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162847226
• LOTUS: LTS0250658
• wikiData: Q104197878