Graphostromol H

Details

• Internal ID: 2ed39ea4-2aa8-4ee0-ae7b-a99c9bab7d95
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid
• InChI: InChI=1S/C8H14O3/c1-6(9)8(2,3)5-4-7(10)11/h4-6,9H,1-3H3,(H,10,11)/b5-4+/t6-/m0/s1
• InChI Key: CZVIGISAALDFFI-OVCGOVNKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O₃
• Molecular Weight: 158.19 g/mol
• Exact Mass: 158.094294304 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.03
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9808	98.08%
Caco-2	+	0.7405	74.05%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8132	81.32%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9582	95.82%
OATP1B3 inhibitior	+	0.9608	96.08%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9204	92.04%
P-glycoprotein inhibitior	-	0.9701	97.01%
P-glycoprotein substrate	-	0.9696	96.96%
CYP3A4 substrate	-	0.7248	72.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8963	89.63%
CYP3A4 inhibition	-	0.9057	90.57%
CYP2C9 inhibition	-	0.7911	79.11%
CYP2C19 inhibition	-	0.9614	96.14%
CYP2D6 inhibition	-	0.9628	96.28%
CYP1A2 inhibition	-	0.9646	96.46%
CYP2C8 inhibition	-	0.9840	98.40%
CYP inhibitory promiscuity	-	0.9302	93.02%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	+	0.6019	60.19%
Carcinogenicity (trinary)	Non-required	0.6478	64.78%
Eye corrosion	+	0.8863	88.63%
Eye irritation	+	0.8359	83.59%
Skin irritation	+	0.7699	76.99%
Skin corrosion	-	0.5310	53.10%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8358	83.58%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.4920	49.20%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.8889	88.89%
Mitochondrial toxicity	-	0.8446	84.46%
Nephrotoxicity	+	0.5173	51.73%
Acute Oral Toxicity (c)	III	0.9237	92.37%
Estrogen receptor binding	-	0.8348	83.48%
Androgen receptor binding	-	0.8624	86.24%
Thyroid receptor binding	-	0.8566	85.66%
Glucocorticoid receptor binding	-	0.8038	80.38%
Aromatase binding	-	0.9225	92.25%
PPAR gamma	-	0.8760	87.60%
Honey bee toxicity	-	0.8990	89.90%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	+	0.7121	71.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.97%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.47%	97.25%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.33%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.76%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.27%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.81%	96.47%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.49%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682851
• LOTUS: LTS0178288
• wikiData: Q104973196