Graphostromol A

Details

• Internal ID: 646738ad-070a-44aa-bc92-7aee794b55e0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (6E,8E,11S)-1,5,11-trihydroxy-2,2,10,10-tetramethyldodeca-6,8-dien-3-one
• InChI: InChI=1S/C16H28O4/c1-12(18)15(2,3)9-7-6-8-13(19)10-14(20)16(4,5)11-17/h6-9,12-13,17-19H,10-11H2,1-5H3/b8-6+,9-7+/t12-,13?/m0/s1
• InChI Key: UIPWYRAOQWKFNQ-IRNBONNISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₄
• Molecular Weight: 284.39 g/mol
• Exact Mass: 284.19875937 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9623	96.23%
Caco-2	+	0.6152	61.52%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7656	76.56%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.9008	90.08%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6928	69.28%
P-glycoprotein inhibitior	-	0.9452	94.52%
P-glycoprotein substrate	-	0.8621	86.21%
CYP3A4 substrate	-	0.5620	56.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8337	83.37%
CYP3A4 inhibition	-	0.7643	76.43%
CYP2C9 inhibition	-	0.8893	88.93%
CYP2C19 inhibition	-	0.8157	81.57%
CYP2D6 inhibition	-	0.9144	91.44%
CYP1A2 inhibition	-	0.8281	82.81%
CYP2C8 inhibition	-	0.9505	95.05%
CYP inhibitory promiscuity	-	0.8714	87.14%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.6929	69.29%
Eye corrosion	-	0.8456	84.56%
Eye irritation	-	0.9442	94.42%
Skin irritation	-	0.5916	59.16%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5610	56.10%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.5818	58.18%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6331	63.31%
Acute Oral Toxicity (c)	III	0.7436	74.36%
Estrogen receptor binding	-	0.6914	69.14%
Androgen receptor binding	-	0.6934	69.34%
Thyroid receptor binding	+	0.6534	65.34%
Glucocorticoid receptor binding	-	0.6369	63.69%
Aromatase binding	+	0.5288	52.88%
PPAR gamma	-	0.5436	54.36%
Honey bee toxicity	-	0.8616	86.16%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.7355	73.55%

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	97.15%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.70%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.03%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.82%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.12%	97.29%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.17%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.73%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.71%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.59%	98.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.34%	96.77%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.19%	96.47%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.87%	97.21%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.56%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682844
• LOTUS: LTS0192839
• wikiData: Q105273531