(10,12-Dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl) acetate

Details

• Internal ID: aa7e48ae-3e3f-4736-89da-1f7d090fc86c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (10,12-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl) acetate
• SMILES (Canonical): CC(=CC(CC(=CCCC(C)(C=CO)O)C)OC(=O)C)C
• SMILES (Isomeric): CC(=CC(CC(=CCCC(C)(C=CO)O)C)OC(=O)C)C
• InChI: InChI=1S/C17H28O4/c1-13(2)11-16(21-15(4)19)12-14(3)7-6-8-17(5,20)9-10-18/h7,9-11,16,18,20H,6,8,12H2,1-5H3
• InChI Key: RIUMMFOMRJJBGT-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: 3.30
• Atomic LogP (AlogP): 3.82
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9359	93.59%
Caco-2	+	0.7776	77.76%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7166	71.66%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.8971	89.71%
OATP1B3 inhibitior	+	0.8794	87.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7644	76.44%
P-glycoprotein inhibitior	-	0.8916	89.16%
P-glycoprotein substrate	-	0.8328	83.28%
CYP3A4 substrate	+	0.5730	57.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8737	87.37%
CYP3A4 inhibition	-	0.8797	87.97%
CYP2C9 inhibition	-	0.6498	64.98%
CYP2C19 inhibition	-	0.7359	73.59%
CYP2D6 inhibition	-	0.9364	93.64%
CYP1A2 inhibition	-	0.7001	70.01%
CYP2C8 inhibition	-	0.6896	68.96%
CYP inhibitory promiscuity	-	0.8158	81.58%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.6615	66.15%
Eye corrosion	-	0.9476	94.76%
Eye irritation	-	0.5964	59.64%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9814	98.14%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4934	49.34%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6093	60.93%
skin sensitisation	-	0.5849	58.49%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.6525	65.25%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.7463	74.63%
Acute Oral Toxicity (c)	III	0.4589	45.89%
Estrogen receptor binding	-	0.6397	63.97%
Androgen receptor binding	-	0.7738	77.38%
Thyroid receptor binding	-	0.5220	52.20%
Glucocorticoid receptor binding	-	0.4682	46.82%
Aromatase binding	-	0.6585	65.85%
PPAR gamma	+	0.5871	58.71%
Honey bee toxicity	-	0.6456	64.56%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9670	96.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	96.46%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	95.54%	96.95%
CHEMBL2581	P07339	Cathepsin D	91.92%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.14%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.00%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.92%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.43%	94.73%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.46%	90.93%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.26%	98.75%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.31%	93.65%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.08%	100.00%

Plants that contains it

• Ratibida columnifera

Cross-Links

• PubChem: 163192284
• LOTUS: LTS0035104
• wikiData: Q105237159