(6,10-Dihydroxy-2,6,10-trimethyldodeca-1,7,11-trien-3-yl) acetate

Details

• Internal ID: 199c4660-81ec-4221-9f68-806ec7300af5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (6,10-dihydroxy-2,6,10-trimethyldodeca-1,7,11-trien-3-yl) acetate
• SMILES (Canonical): CC(=C)C(CCC(C)(C=CCC(C)(C=C)O)O)OC(=O)C
• SMILES (Isomeric): CC(=C)C(CCC(C)(C=CCC(C)(C=C)O)O)OC(=O)C
• InChI: InChI=1S/C17H28O4/c1-7-16(5,19)10-8-11-17(6,20)12-9-15(13(2)3)21-14(4)18/h7-8,11,15,19-20H,1-2,9-10,12H2,3-6H3
• InChI Key: VUYGYGVRRRWIRQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₄
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.19875937 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9589	95.89%
Caco-2	-	0.5466	54.66%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6873	68.73%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.9112	91.12%
OATP1B3 inhibitior	+	0.9012	90.12%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7964	79.64%
P-glycoprotein inhibitior	-	0.8280	82.80%
P-glycoprotein substrate	-	0.8555	85.55%
CYP3A4 substrate	+	0.5681	56.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8757	87.57%
CYP3A4 inhibition	-	0.8341	83.41%
CYP2C9 inhibition	-	0.8023	80.23%
CYP2C19 inhibition	-	0.8507	85.07%
CYP2D6 inhibition	-	0.9364	93.64%
CYP1A2 inhibition	-	0.7413	74.13%
CYP2C8 inhibition	-	0.8328	83.28%
CYP inhibitory promiscuity	-	0.8738	87.38%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6915	69.15%
Carcinogenicity (trinary)	Non-required	0.7002	70.02%
Eye corrosion	-	0.9148	91.48%
Eye irritation	-	0.8803	88.03%
Skin irritation	-	0.5172	51.72%
Skin corrosion	-	0.9568	95.68%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6780	67.80%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6191	61.91%
skin sensitisation	+	0.5722	57.22%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.7473	74.73%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5983	59.83%
Acute Oral Toxicity (c)	III	0.6991	69.91%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.7918	79.18%
Thyroid receptor binding	+	0.5720	57.20%
Glucocorticoid receptor binding	+	0.6928	69.28%
Aromatase binding	-	0.6260	62.60%
PPAR gamma	+	0.6388	63.88%
Honey bee toxicity	-	0.6559	65.59%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9595	95.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.01%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.91%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.84%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.08%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.60%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	87.21%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.16%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.33%	93.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.60%	89.34%

Plants that contains it

• Gonospermum fruticosum

Cross-Links

• PubChem: 74400139
• LOTUS: LTS0213691
• wikiData: Q105297511