Graphostromol K

Details

• Internal ID: 278a99fe-ce84-4d9f-8a84-2487164bf044
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (E,4S,5S,8S,9R)-5,8,9-trihydroxy-4,8-dimethyldec-6-en-3-one
• InChI: InChI=1S/C12H22O4/c1-5-10(14)8(2)11(15)6-7-12(4,16)9(3)13/h6-9,11,13,15-16H,5H2,1-4H3/b7-6+/t8-,9-,11+,12+/m1/s1
• InChI Key: ARSRADVFWDFHKN-DHHUEORBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₄
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.15180918 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.65
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

• (E,4S,5S,8S,9R)-5,8,9-trihydroxy-4,8-dimethyldec-6-en-3-one
• RefChem:144372
• CHEBI:207466

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9321	93.21%
Caco-2	-	0.6885	68.85%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6971	69.71%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9067	90.67%
OATP1B3 inhibitior	+	0.9561	95.61%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8946	89.46%
P-glycoprotein inhibitior	-	0.9568	95.68%
P-glycoprotein substrate	-	0.9079	90.79%
CYP3A4 substrate	-	0.6070	60.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8324	83.24%
CYP3A4 inhibition	-	0.7944	79.44%
CYP2C9 inhibition	-	0.8205	82.05%
CYP2C19 inhibition	-	0.8233	82.33%
CYP2D6 inhibition	-	0.9048	90.48%
CYP1A2 inhibition	-	0.7886	78.86%
CYP2C8 inhibition	-	0.9137	91.37%
CYP inhibitory promiscuity	-	0.8460	84.60%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6223	62.23%
Carcinogenicity (trinary)	Non-required	0.6571	65.71%
Eye corrosion	-	0.8536	85.36%
Eye irritation	-	0.9574	95.74%
Skin irritation	+	0.5268	52.68%
Skin corrosion	-	0.8117	81.17%
Ames mutagenesis	-	0.7178	71.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5749	57.49%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.5179	51.79%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.7889	78.89%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6318	63.18%
Acute Oral Toxicity (c)	III	0.7129	71.29%
Estrogen receptor binding	-	0.6949	69.49%
Androgen receptor binding	-	0.8556	85.56%
Thyroid receptor binding	-	0.5503	55.03%
Glucocorticoid receptor binding	-	0.6677	66.77%
Aromatase binding	-	0.6243	62.43%
PPAR gamma	-	0.6467	64.67%
Honey bee toxicity	-	0.8999	89.99%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.4110	41.10%

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	97.30%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.20%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.19%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.15%	85.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.81%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.75%	89.34%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.57%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	84.59%	94.73%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.14%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.65%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.74%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.21%	96.47%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.01%	82.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682843
• LOTUS: LTS0158212
• wikiData: Q104917549