Erectquione A

Details

• Internal ID: d6916315-023b-4c41-8469-cf21ea4ff330
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione
• InChI: InChI=1S/C21H28O4/c1-13(2)7-6-8-15(5)10-12-17-18(22)16(11-9-14(3)4)19(23)21(25)20(17)24/h7,9-10,22,24H,6,8,11-12H2,1-5H3/b15-10+
• InChI Key: OXDKRQBRJWYFPA-XNTDXEJSSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₄
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.19875937 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 5.20
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9652	96.52%
Caco-2	-	0.5199	51.99%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8100	81.00%
OATP2B1 inhibitior	-	0.5715	57.15%
OATP1B1 inhibitior	+	0.9106	91.06%
OATP1B3 inhibitior	+	0.9146	91.46%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6564	65.64%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.7190	71.90%
P-glycoprotein substrate	-	0.9398	93.98%
CYP3A4 substrate	-	0.5614	56.14%
CYP2C9 substrate	-	0.7931	79.31%
CYP2D6 substrate	-	0.8700	87.00%
CYP3A4 inhibition	-	0.6821	68.21%
CYP2C9 inhibition	-	0.6930	69.30%
CYP2C19 inhibition	-	0.7755	77.55%
CYP2D6 inhibition	-	0.7277	72.77%
CYP1A2 inhibition	-	0.8320	83.20%
CYP2C8 inhibition	-	0.9634	96.34%
CYP inhibitory promiscuity	-	0.8779	87.79%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8750	87.50%
Carcinogenicity (trinary)	Non-required	0.7176	71.76%
Eye corrosion	-	0.9791	97.91%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.6130	61.30%
Skin corrosion	-	0.9541	95.41%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4797	47.97%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.5308	53.08%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.7542	75.42%
Acute Oral Toxicity (c)	III	0.6189	61.89%
Estrogen receptor binding	+	0.8285	82.85%
Androgen receptor binding	-	0.5392	53.92%
Thyroid receptor binding	+	0.6114	61.14%
Glucocorticoid receptor binding	+	0.8515	85.15%
Aromatase binding	+	0.5598	55.98%
PPAR gamma	+	0.9293	92.93%
Honey bee toxicity	-	0.8635	86.35%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9938	99.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.75%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.76%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.83%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	89.46%	91.49%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.20%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.40%	95.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.24%	93.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.00%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.76%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.07%	89.34%

Plants that contains it

• Hypericum erectum

Cross-Links

• PubChem: 636511
• LOTUS: LTS0109857
• wikiData: Q105202534