12-Hydroxy-10-(hydroxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-6,10-dienoic acid

Details

• Internal ID: 6a0bdeca-c9eb-44b4-8763-7fd0b18d239e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 12-hydroxy-10-(hydroxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-6,10-dienoic acid
• InChI: InChI=1S/C20H34O4/c1-16(2)7-4-11-19(20(23)24)12-6-9-17(3)8-5-10-18(15-22)13-14-21/h7-8,13,19,21-22H,4-6,9-12,14-15H2,1-3H3,(H,23,24)
• InChI Key: VMPCSQZZXPUVEG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₄
• Molecular Weight: 338.50 g/mol
• Exact Mass: 338.24570956 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.24
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9381	93.81%
Caco-2	+	0.5555	55.55%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6754	67.54%
OATP2B1 inhibitior	-	0.8503	85.03%
OATP1B1 inhibitior	+	0.9051	90.51%
OATP1B3 inhibitior	+	0.9030	90.30%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8324	83.24%
P-glycoprotein inhibitior	-	0.7794	77.94%
P-glycoprotein substrate	-	0.8085	80.85%
CYP3A4 substrate	+	0.5290	52.90%
CYP2C9 substrate	-	0.5473	54.73%
CYP2D6 substrate	-	0.8871	88.71%
CYP3A4 inhibition	-	0.8507	85.07%
CYP2C9 inhibition	-	0.8301	83.01%
CYP2C19 inhibition	-	0.8957	89.57%
CYP2D6 inhibition	-	0.8994	89.94%
CYP1A2 inhibition	-	0.8565	85.65%
CYP2C8 inhibition	-	0.9341	93.41%
CYP inhibitory promiscuity	-	0.8907	89.07%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7223	72.23%
Carcinogenicity (trinary)	Non-required	0.6959	69.59%
Eye corrosion	-	0.8706	87.06%
Eye irritation	-	0.6011	60.11%
Skin irritation	-	0.7376	73.76%
Skin corrosion	-	0.9850	98.50%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5700	57.00%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.5830	58.30%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.8976	89.76%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.5931	59.31%
Acute Oral Toxicity (c)	IV	0.7180	71.80%
Estrogen receptor binding	+	0.6184	61.84%
Androgen receptor binding	-	0.6388	63.88%
Thyroid receptor binding	+	0.6523	65.23%
Glucocorticoid receptor binding	-	0.4906	49.06%
Aromatase binding	-	0.5581	55.81%
PPAR gamma	+	0.7887	78.87%
Honey bee toxicity	-	0.8889	88.89%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9867	98.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.84%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.68%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.01%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.37%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.70%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.95%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	83.61%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.97%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	82.71%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.85%	96.47%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.47%	97.29%

Plants that contains it

• Gutierrezia resinosa

Cross-Links

• PubChem: 162947678
• LOTUS: LTS0171520
• wikiData: Q105289152