(3,11-Dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl) acetate

Details

• Internal ID: 83ded426-c3af-4a8a-8184-fdc69f1efe1c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl) acetate
• SMILES (Canonical): CC(=CC(CC(C)(C=C)O)OC(=O)C)CC=CC(C)(C)O
• SMILES (Isomeric): CC(=CC(CC(C)(C=C)O)OC(=O)C)CC=CC(C)(C)O
• InChI: InChI=1S/C17H28O4/c1-7-17(6,20)12-15(21-14(3)18)11-13(2)9-8-10-16(4,5)19/h7-8,10-11,15,19-20H,1,9,12H2,2-6H3
• InChI Key: PLGQRSOTUUUFOF-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: 2.50
• Atomic LogP (AlogP): 2.91
• 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	+	0.9389	93.89%
Caco-2	+	0.6283	62.83%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6928	69.28%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8870	88.70%
OATP1B3 inhibitior	+	0.9205	92.05%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6708	67.08%
P-glycoprotein inhibitior	-	0.8889	88.89%
P-glycoprotein substrate	-	0.9186	91.86%
CYP3A4 substrate	+	0.5513	55.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8757	87.57%
CYP3A4 inhibition	-	0.7725	77.25%
CYP2C9 inhibition	-	0.7885	78.85%
CYP2C19 inhibition	-	0.6842	68.42%
CYP2D6 inhibition	-	0.9412	94.12%
CYP1A2 inhibition	-	0.8867	88.67%
CYP2C8 inhibition	-	0.7672	76.72%
CYP inhibitory promiscuity	-	0.8473	84.73%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.5615	56.15%
Carcinogenicity (trinary)	Non-required	0.6133	61.33%
Eye corrosion	-	0.8740	87.40%
Eye irritation	+	0.5897	58.97%
Skin irritation	-	0.5158	51.58%
Skin corrosion	-	0.9551	95.51%
Ames mutagenesis	-	0.5628	56.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.6297	62.97%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5782	57.82%
skin sensitisation	+	0.6648	66.48%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.7865	78.65%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5161	51.61%
Acute Oral Toxicity (c)	III	0.5739	57.39%
Estrogen receptor binding	-	0.7988	79.88%
Androgen receptor binding	-	0.7931	79.31%
Thyroid receptor binding	-	0.5431	54.31%
Glucocorticoid receptor binding	-	0.5538	55.38%
Aromatase binding	-	0.6138	61.38%
PPAR gamma	-	0.5848	58.48%
Honey bee toxicity	-	0.7643	76.43%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9498	94.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.19%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.12%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.52%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.65%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.70%	94.73%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.11%	90.93%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.75%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.47%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	81.99%	91.19%

Plants that contains it

• Santolina oblongifolia

Cross-Links

• PubChem: 162926781
• LOTUS: LTS0239969
• wikiData: Q105210917