6-[2-(Furan-3-yl)-2-hydroxyethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid

Details

• Internal ID: d9793bd1-9edb-4e60-a81f-8547ba3414a6
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 6-[2-(furan-3-yl)-2-hydroxyethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid
• SMILES (Canonical): CC1CCC(=C)C(=CC=CCC1(C)CC(C2=COC=C2)O)C(=O)O
• SMILES (Isomeric): CC1CCC(=C)C(=CC=CCC1(C)CC(C2=COC=C2)O)C(=O)O
• InChI: InChI=1S/C20H26O4/c1-14-7-8-15(2)20(3,10-5-4-6-17(14)19(22)23)12-18(21)16-9-11-24-13-16/h4-6,9,11,13,15,18,21H,1,7-8,10,12H2,2-3H3,(H,22,23)
• InChI Key: DVFCOWIDQYRUIF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 70.70 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.65
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9734	97.34%
Caco-2	+	0.5103	51.03%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5942	59.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8052	80.52%
OATP1B3 inhibitior	+	0.9280	92.80%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6361	63.61%
P-glycoprotein inhibitior	-	0.8201	82.01%
P-glycoprotein substrate	-	0.6591	65.91%
CYP3A4 substrate	+	0.6045	60.45%
CYP2C9 substrate	-	0.5879	58.79%
CYP2D6 substrate	-	0.8917	89.17%
CYP3A4 inhibition	-	0.5536	55.36%
CYP2C9 inhibition	-	0.8183	81.83%
CYP2C19 inhibition	-	0.7638	76.38%
CYP2D6 inhibition	-	0.9304	93.04%
CYP1A2 inhibition	+	0.5410	54.10%
CYP2C8 inhibition	+	0.5056	50.56%
CYP inhibitory promiscuity	-	0.7719	77.19%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8328	83.28%
Carcinogenicity (trinary)	Non-required	0.5870	58.70%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9860	98.60%
Skin irritation	-	0.5318	53.18%
Skin corrosion	-	0.9312	93.12%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7028	70.28%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5944	59.44%
skin sensitisation	-	0.7126	71.26%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7120	71.20%
Acute Oral Toxicity (c)	III	0.3758	37.58%
Estrogen receptor binding	+	0.7422	74.22%
Androgen receptor binding	-	0.6765	67.65%
Thyroid receptor binding	-	0.5335	53.35%
Glucocorticoid receptor binding	+	0.6157	61.57%
Aromatase binding	+	0.8755	87.55%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8737	87.37%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9942	99.42%

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	98.53%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.89%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.21%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.13%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.57%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	90.84%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.39%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.93%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.73%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.05%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.69%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.13%	89.00%

Plants that contains it

• Nidorella welwitschii

Cross-Links

• PubChem: 162973121
• LOTUS: LTS0096134
• wikiData: Q104989968