3-[14-(2,5-Dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl]-2-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione

Details

• Internal ID: 3f9b4633-54dd-46b3-bfe8-d3e0ad664b7c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: 3-[14-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl]-2-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC1=CC(=O)C(=C(C1=O)CCCCCCCCCCCCCCC2=C(C(=O)C=C(C2=O)O)O)O
• SMILES (Isomeric): CC1=CC(=O)C(=C(C1=O)CCCCCCCCCCCCCCC2=C(C(=O)C=C(C2=O)O)O)O
• InChI: InChI=1S/C27H36O7/c1-18-16-21(28)25(32)19(24(18)31)14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-26(33)22(29)17-23(30)27(20)34/h16-17,29,32,34H,2-15H2,1H3
• InChI Key: LUTCDQOQIHCTDM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₆O₇
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.24610348 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 5.76
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9326	93.26%
Caco-2	-	0.7856	78.56%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9302	93.02%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9467	94.67%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6589	65.89%
BSEP inhibitior	-	0.6101	61.01%
P-glycoprotein inhibitior	+	0.5883	58.83%
P-glycoprotein substrate	-	0.8551	85.51%
CYP3A4 substrate	-	0.5068	50.68%
CYP2C9 substrate	-	0.7931	79.31%
CYP2D6 substrate	-	0.8700	87.00%
CYP3A4 inhibition	-	0.8914	89.14%
CYP2C9 inhibition	-	0.7663	76.63%
CYP2C19 inhibition	-	0.9135	91.35%
CYP2D6 inhibition	-	0.7602	76.02%
CYP1A2 inhibition	-	0.8878	88.78%
CYP2C8 inhibition	-	0.9380	93.80%
CYP inhibitory promiscuity	-	0.8121	81.21%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8593	85.93%
Carcinogenicity (trinary)	Non-required	0.6284	62.84%
Eye corrosion	-	0.9704	97.04%
Eye irritation	-	0.7137	71.37%
Skin irritation	-	0.6491	64.91%
Skin corrosion	-	0.9439	94.39%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4099	40.99%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6414	64.14%
skin sensitisation	-	0.6592	65.92%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.8108	81.08%
Acute Oral Toxicity (c)	III	0.6434	64.34%
Estrogen receptor binding	+	0.7248	72.48%
Androgen receptor binding	+	0.6830	68.30%
Thyroid receptor binding	+	0.5536	55.36%
Glucocorticoid receptor binding	+	0.6153	61.53%
Aromatase binding	+	0.6233	62.33%
PPAR gamma	+	0.7295	72.95%
Honey bee toxicity	-	0.9438	94.38%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5217	52.17%
Fish aquatic toxicity	+	0.9827	98.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.91%	98.95%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	93.00%	92.68%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.26%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	88.23%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.15%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	84.17%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.29%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.27%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.94%	90.71%

Plants that contains it

• Maesa lanceolata

Cross-Links

• PubChem: 162992767
• LOTUS: LTS0118368
• wikiData: Q105157633