Graphostromol G

Details

• Internal ID: baf4b979-3c6c-4e6b-9c4e-a21238438d24
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2S,4E,6E)-3,3,11-trimethyldodeca-4,6-diene-2,10-diol
• InChI: InChI=1S/C15H28O2/c1-12(2)14(17)10-8-6-7-9-11-15(4,5)13(3)16/h6-7,9,11-14,16-17H,8,10H2,1-5H3/b7-6+,11-9+/t13-,14?/m0/s1
• InChI Key: NNWCXCVXEGPTMN-DUOCIRQLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₂
• Molecular Weight: 240.38 g/mol
• Exact Mass: 240.208930132 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.6797	67.97%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5120	51.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9118	91.18%
OATP1B3 inhibitior	+	0.9545	95.45%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6215	62.15%
P-glycoprotein inhibitior	-	0.9441	94.41%
P-glycoprotein substrate	-	0.8745	87.45%
CYP3A4 substrate	-	0.6186	61.86%
CYP2C9 substrate	-	0.8191	81.91%
CYP2D6 substrate	-	0.7760	77.60%
CYP3A4 inhibition	-	0.9212	92.12%
CYP2C9 inhibition	-	0.8981	89.81%
CYP2C19 inhibition	-	0.8643	86.43%
CYP2D6 inhibition	-	0.9477	94.77%
CYP1A2 inhibition	-	0.7564	75.64%
CYP2C8 inhibition	-	0.9797	97.97%
CYP inhibitory promiscuity	-	0.8453	84.53%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.7003	70.03%
Eye corrosion	+	0.5173	51.73%
Eye irritation	-	0.8980	89.80%
Skin irritation	+	0.7739	77.39%
Skin corrosion	-	0.7504	75.04%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4602	46.02%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	+	0.8896	88.96%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.8889	88.89%
Mitochondrial toxicity	-	0.7821	78.21%
Nephrotoxicity	+	0.6375	63.75%
Acute Oral Toxicity (c)	III	0.9239	92.39%
Estrogen receptor binding	-	0.6655	66.55%
Androgen receptor binding	-	0.7203	72.03%
Thyroid receptor binding	+	0.5931	59.31%
Glucocorticoid receptor binding	-	0.5918	59.18%
Aromatase binding	-	0.7197	71.97%
PPAR gamma	-	0.5593	55.93%
Honey bee toxicity	-	0.8983	89.83%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.7764	77.64%

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	93.39%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.20%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.15%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.04%	96.47%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.94%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.21%	85.14%
CHEMBL2885	P07451	Carbonic anhydrase III	84.06%	87.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.50%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682850
• LOTUS: LTS0269396
• wikiData: Q105182342