Antroquinonol V

Details

• Internal ID: 6b69ce47-43af-4e21-ad1a-5d9fc4d48400
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4R,5R,6R)-4-hydroxy-5-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
• InChI: InChI=1S/C24H38O5/c1-16(10-8-12-18(3)15-25)9-7-11-17(2)13-14-20-19(4)21(26)23(28-5)24(29-6)22(20)27/h9,12-13,19-20,22,25,27H,7-8,10-11,14-15H2,1-6H3/t19-,20-,22-/m1/s1
• InChI Key: NCOKWRIBBVIWNF-KCZVDYSFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₅
• Molecular Weight: 406.60 g/mol
• Exact Mass: 406.27192431 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.47
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9679	96.79%
Caco-2	+	0.5807	58.07%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8754	87.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8978	89.78%
OATP1B3 inhibitior	+	0.9222	92.22%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	+	0.5052	50.52%
BSEP inhibitior	+	0.9168	91.68%
P-glycoprotein inhibitior	+	0.6734	67.34%
P-glycoprotein substrate	-	0.7581	75.81%
CYP3A4 substrate	+	0.5547	55.47%
CYP2C9 substrate	-	0.7952	79.52%
CYP2D6 substrate	-	0.8668	86.68%
CYP3A4 inhibition	-	0.6879	68.79%
CYP2C9 inhibition	-	0.7639	76.39%
CYP2C19 inhibition	-	0.7056	70.56%
CYP2D6 inhibition	-	0.7276	72.76%
CYP1A2 inhibition	-	0.6123	61.23%
CYP2C8 inhibition	-	0.8627	86.27%
CYP inhibitory promiscuity	-	0.8648	86.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9071	90.71%
Carcinogenicity (trinary)	Non-required	0.7330	73.30%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.9682	96.82%
Skin irritation	-	0.7689	76.89%
Skin corrosion	-	0.9816	98.16%
Ames mutagenesis	-	0.6254	62.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7532	75.32%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6073	60.73%
skin sensitisation	-	0.7742	77.42%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6003	60.03%
Acute Oral Toxicity (c)	III	0.4936	49.36%
Estrogen receptor binding	+	0.5780	57.80%
Androgen receptor binding	-	0.5179	51.79%
Thyroid receptor binding	+	0.5822	58.22%
Glucocorticoid receptor binding	+	0.6873	68.73%
Aromatase binding	-	0.5601	56.01%
PPAR gamma	+	0.6263	62.63%
Honey bee toxicity	-	0.8132	81.32%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9618	96.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.75%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.56%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.59%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.16%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.02%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	82.98%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.38%	92.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589774
• LOTUS: LTS0115779
• wikiData: Q105177297