2,6,10-Trimethyldodeca-6,11-diene-2,3,8,10-tetrol

Details

• Internal ID: a1195b1b-563f-43a7-9352-850ac4dada15
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2,6,10-trimethyldodeca-6,11-diene-2,3,8,10-tetrol
• SMILES (Canonical): CC(=CC(CC(C)(C=C)O)O)CCC(C(C)(C)O)O
• SMILES (Isomeric): CC(=CC(CC(C)(C=C)O)O)CCC(C(C)(C)O)O
• InChI: InChI=1S/C15H28O4/c1-6-15(5,19)10-12(16)9-11(2)7-8-13(17)14(3,4)18/h6,9,12-13,16-19H,1,7-8,10H2,2-5H3
• InChI Key: VKUXRLCJNXHDAW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₄
• Molecular Weight: 272.38 g/mol
• Exact Mass: 272.19875937 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.53
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8724	87.24%
Caco-2	-	0.5177	51.77%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4318	43.18%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9130	91.30%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7396	73.96%
P-glycoprotein inhibitior	-	0.9482	94.82%
P-glycoprotein substrate	-	0.8610	86.10%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7542	75.42%
CYP3A4 inhibition	-	0.8375	83.75%
CYP2C9 inhibition	-	0.7469	74.69%
CYP2C19 inhibition	-	0.7161	71.61%
CYP2D6 inhibition	-	0.9151	91.51%
CYP1A2 inhibition	-	0.7711	77.11%
CYP2C8 inhibition	-	0.9012	90.12%
CYP inhibitory promiscuity	-	0.8859	88.59%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.7018	70.18%
Eye corrosion	-	0.9599	95.99%
Eye irritation	-	0.6152	61.52%
Skin irritation	+	0.5149	51.49%
Skin corrosion	-	0.9492	94.92%
Ames mutagenesis	-	0.6854	68.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4740	47.40%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5713	57.13%
skin sensitisation	+	0.4736	47.36%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.5980	59.80%
Acute Oral Toxicity (c)	III	0.6080	60.80%
Estrogen receptor binding	-	0.5291	52.91%
Androgen receptor binding	-	0.7063	70.63%
Thyroid receptor binding	+	0.5148	51.48%
Glucocorticoid receptor binding	+	0.5886	58.86%
Aromatase binding	-	0.6537	65.37%
PPAR gamma	-	0.5093	50.93%
Honey bee toxicity	-	0.7189	71.89%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.8787	87.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.52%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.46%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.59%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.12%	90.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.43%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.23%	97.25%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.95%	97.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.20%	97.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.17%	85.14%
CHEMBL2039	P27338	Monoamine oxidase B	82.03%	92.51%
CHEMBL1907	P15144	Aminopeptidase N	81.18%	93.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.08%	95.89%

Plants that contains it

• Amaranthus retroflexus

Cross-Links

• PubChem: 73004024
• LOTUS: LTS0092907
• wikiData: Q105288099