Lanciaquinone

Details

• Internal ID: 2b2099ea-64d2-4d80-8b74-7180b875fc79
• 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]-4-hydroxy-5-methylcyclohexa-3,5-diene-1,2-dione
• 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/h16-17,29,31,34H,2-15H2,1H3
• InChI Key: LRSQFPDKYLRQEO-UHFFFAOYSA-N
• Popularity: 3 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: 6.20
• Atomic LogP (AlogP): 5.76
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 15

Synonyms

• RefChem:924504
• 3-(14-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl)-4-hydroxy-5-methylcyclohexa-3,5-diene-1,2-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9326	93.26%
Caco-2	-	0.7771	77.71%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.9302	93.02%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9358	93.58%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6589	65.89%
BSEP inhibitior	-	0.5960	59.60%
P-glycoprotein inhibitior	+	0.5876	58.76%
P-glycoprotein substrate	-	0.7730	77.30%
CYP3A4 substrate	+	0.5269	52.69%
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	-	0.8997	89.97%
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	-	0.7380	73.80%
Skin irritation	-	0.6491	64.91%
Skin corrosion	-	0.9439	94.39%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4900	49.00%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5734	57.34%
skin sensitisation	-	0.6592	65.92%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.7332	73.32%
Acute Oral Toxicity (c)	III	0.6434	64.34%
Estrogen receptor binding	+	0.7396	73.96%
Androgen receptor binding	+	0.7047	70.47%
Thyroid receptor binding	+	0.5455	54.55%
Glucocorticoid receptor binding	+	0.6364	63.64%
Aromatase binding	+	0.6422	64.22%
PPAR gamma	+	0.7189	71.89%
Honey bee toxicity	-	0.9431	94.31%
Biodegradation	-	0.5250	52.50%
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	96.30%	98.95%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	94.12%	92.68%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.98%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.19%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.34%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	84.12%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.80%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.40%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.00%	90.71%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.40%	83.57%

Plants that contains it

• Maesa lanceolata

Cross-Links

• PubChem: 101762594
• LOTUS: LTS0194213
• wikiData: Q105156302