Chabrolobenzoquinone F

Details

• Internal ID: 68d1a106-0c0f-4075-98fe-eed28ab1ec9e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(2Z,6E,10E)-6,10-dimethyl-12-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienyl] acetate
• InChI: InChI=1S/C29H40O4/c1-21(2)10-7-14-26(20-33-25(6)30)15-9-13-22(3)11-8-12-23(4)16-17-27-19-28(31)24(5)18-29(27)32/h10-11,15-16,18-19H,7-9,12-14,17,20H2,1-6H3/b22-11+,23-16+,26-15-
• InChI Key: KAWZUHAIGPPTAK-LTZIXBDESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₀O₄
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.29265975 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 7.09
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

• CHEMBL464943
• InChI=1/C29H40O4/c1-21(2)10-7-14-26(20-33-25(6)30)15-9-13-22(3)11-8-12-23(4)16-17-27-19-28(31)24(5)18-29(27)32/h10-11,15-16,18-19H,7-9,12-14,17,20H2,1-6H3/b22-11+,23-16+,26-15

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	+	0.5855	58.55%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.9031	90.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9043	90.43%
OATP1B3 inhibitior	+	0.9027	90.27%
MATE1 inhibitior	-	0.5600	56.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9651	96.51%
P-glycoprotein inhibitior	+	0.9263	92.63%
P-glycoprotein substrate	-	0.8288	82.88%
CYP3A4 substrate	+	0.5798	57.98%
CYP2C9 substrate	-	0.7759	77.59%
CYP2D6 substrate	-	0.9001	90.01%
CYP3A4 inhibition	-	0.8028	80.28%
CYP2C9 inhibition	-	0.6477	64.77%
CYP2C19 inhibition	-	0.6851	68.51%
CYP2D6 inhibition	-	0.7571	75.71%
CYP1A2 inhibition	-	0.6050	60.50%
CYP2C8 inhibition	-	0.8029	80.29%
CYP inhibitory promiscuity	-	0.7657	76.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8050	80.50%
Carcinogenicity (trinary)	Non-required	0.5955	59.55%
Eye corrosion	-	0.9786	97.86%
Eye irritation	-	0.9134	91.34%
Skin irritation	-	0.6793	67.93%
Skin corrosion	-	0.9920	99.20%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8930	89.30%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5974	59.74%
skin sensitisation	-	0.6256	62.56%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.6386	63.86%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.5129	51.29%
Acute Oral Toxicity (c)	III	0.6483	64.83%
Estrogen receptor binding	+	0.6780	67.80%
Androgen receptor binding	-	0.5487	54.87%
Thyroid receptor binding	+	0.5808	58.08%
Glucocorticoid receptor binding	+	0.7206	72.06%
Aromatase binding	+	0.5354	53.54%
PPAR gamma	+	0.5362	53.62%
Honey bee toxicity	-	0.8142	81.42%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.87%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.92%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	90.58%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.74%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.77%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.34%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.86%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.74%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.58%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.45%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.19%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.14%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5326353
• LOTUS: LTS0189669
• wikiData: Q105138015