Fumiquinone B

Details

• Internal ID: 50de0b62-3a53-4851-9f34-01767bcdf4ea
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Ubiquinones
• IUPAC Name: 2,6-dihydroxy-3-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC1=C(C(=O)C(=C(C1=O)OC)O)O
• SMILES (Isomeric): CC1=C(C(=O)C(=C(C1=O)OC)O)O
• InChI: InChI=1S/C8H8O5/c1-3-4(9)6(11)7(12)8(13-2)5(3)10/h9,12H,1-2H3
• InChI Key: OXXPMFLZLUGGPV-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₈O₅
• Molecular Weight: 184.15 g/mol
• Exact Mass: 184.03717335 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.39
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 2,6-dihydroxy-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9230	92.30%
Caco-2	-	0.7291	72.91%
Blood Brain Barrier	-	0.5629	56.29%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7718	77.18%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.9333	93.33%
OATP1B3 inhibitior	+	0.9667	96.67%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9338	93.38%
BSEP inhibitior	-	0.9410	94.10%
P-glycoprotein inhibitior	-	0.9334	93.34%
P-glycoprotein substrate	-	0.9863	98.63%
CYP3A4 substrate	-	0.6174	61.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8806	88.06%
CYP3A4 inhibition	-	0.8904	89.04%
CYP2C9 inhibition	-	0.6995	69.95%
CYP2C19 inhibition	-	0.6682	66.82%
CYP2D6 inhibition	-	0.8360	83.60%
CYP1A2 inhibition	-	0.8121	81.21%
CYP2C8 inhibition	-	0.9755	97.55%
CYP inhibitory promiscuity	-	0.7806	78.06%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7747	77.47%
Carcinogenicity (trinary)	Non-required	0.6792	67.92%
Eye corrosion	-	0.9269	92.69%
Eye irritation	+	0.8941	89.41%
Skin irritation	-	0.5715	57.15%
Skin corrosion	-	0.9330	93.30%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6768	67.68%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.5783	57.83%
skin sensitisation	-	0.5983	59.83%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.7412	74.12%
Acute Oral Toxicity (c)	III	0.4392	43.92%
Estrogen receptor binding	-	0.7037	70.37%
Androgen receptor binding	-	0.8242	82.42%
Thyroid receptor binding	-	0.6819	68.19%
Glucocorticoid receptor binding	-	0.7694	76.94%
Aromatase binding	-	0.8213	82.13%
PPAR gamma	-	0.7865	78.65%
Honey bee toxicity	-	0.9026	90.26%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.7870	78.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.85%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.94%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.48%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.06%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.43%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	82.18%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.16%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136773313
• LOTUS: LTS0108245
• wikiData: Q77510695