Graphostromol C

Details

• Internal ID: 8d53ff38-d864-4c2c-ae88-48793c3e8253
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(6E,8E,11S)-4,11-dihydroxy-2,2,10,10-tetramethyl-3-oxododeca-6,8-dienyl] acetate
• InChI: InChI=1S/C18H30O5/c1-13(19)17(3,4)11-9-7-8-10-15(21)16(22)18(5,6)12-23-14(2)20/h7-9,11,13,15,19,21H,10,12H2,1-6H3/b8-7+,11-9+/t13-,15?/m0/s1
• InChI Key: OBNXFUAUNSQGAC-CDJLEZMLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₅
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.20932405 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9173	91.73%
Caco-2	+	0.4895	48.95%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8283	82.83%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.9156	91.56%
OATP1B3 inhibitior	+	0.9292	92.92%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6648	66.48%
P-glycoprotein inhibitior	-	0.7768	77.68%
P-glycoprotein substrate	-	0.8364	83.64%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8763	87.63%
CYP3A4 inhibition	-	0.8466	84.66%
CYP2C9 inhibition	-	0.8370	83.70%
CYP2C19 inhibition	-	0.8598	85.98%
CYP2D6 inhibition	-	0.9430	94.30%
CYP1A2 inhibition	-	0.8538	85.38%
CYP2C8 inhibition	-	0.8853	88.53%
CYP inhibitory promiscuity	-	0.9432	94.32%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.6972	69.72%
Eye corrosion	-	0.8826	88.26%
Eye irritation	-	0.9672	96.72%
Skin irritation	-	0.7239	72.39%
Skin corrosion	-	0.9769	97.69%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5067	50.67%
Micronuclear	-	0.8726	87.26%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.4866	48.66%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.8111	81.11%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.6209	62.09%
Acute Oral Toxicity (c)	III	0.5634	56.34%
Estrogen receptor binding	-	0.5221	52.21%
Androgen receptor binding	+	0.5291	52.91%
Thyroid receptor binding	+	0.5367	53.67%
Glucocorticoid receptor binding	-	0.5625	56.25%
Aromatase binding	-	0.5113	51.13%
PPAR gamma	-	0.6166	61.66%
Honey bee toxicity	-	0.7849	78.49%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9159	91.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.79%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.40%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.74%	94.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.48%	97.29%
CHEMBL2581	P07339	Cathepsin D	87.94%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.03%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.50%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.37%	97.21%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.91%	85.31%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.10%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.09%	96.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.59%	96.77%
CHEMBL2885	P07451	Carbonic anhydrase III	80.57%	87.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.43%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682846
• LOTUS: LTS0271089
• wikiData: Q105189090