(6R,9E)-11-methoxy-3,7,11-trimethyldodeca-1,9-diene-3,6,7-triol

Details

• Internal ID: 62e6b64d-1b6e-43f2-b275-2651422293aa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (6R,9E)-11-methoxy-3,7,11-trimethyldodeca-1,9-diene-3,6,7-triol
• SMILES (Canonical): CC(C)(C=CCC(C)(C(CCC(C)(C=C)O)O)O)OC
• SMILES (Isomeric): CC(C)(/C=C/CC(C)([C@@H](CCC(C)(C=C)O)O)O)OC
• InChI: InChI=1S/C16H30O4/c1-7-15(4,18)12-9-13(17)16(5,19)11-8-10-14(2,3)20-6/h7-8,10,13,17-19H,1,9,11-12H2,2-6H3/b10-8+/t13-,15?,16?/m1/s1
• InChI Key: PFALTUZRWWYWLE-ALDJAPPESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₀O₄
• Molecular Weight: 286.41 g/mol
• Exact Mass: 286.21440943 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.19
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9216	92.16%
Caco-2	+	0.7560	75.60%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6994	69.94%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.8862	88.62%
OATP1B3 inhibitior	+	0.9322	93.22%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6149	61.49%
P-glycoprotein inhibitior	-	0.9310	93.10%
P-glycoprotein substrate	-	0.8605	86.05%
CYP3A4 substrate	+	0.5326	53.26%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.7753	77.53%
CYP3A4 inhibition	-	0.7946	79.46%
CYP2C9 inhibition	-	0.7824	78.24%
CYP2C19 inhibition	-	0.7630	76.30%
CYP2D6 inhibition	-	0.9337	93.37%
CYP1A2 inhibition	-	0.7197	71.97%
CYP2C8 inhibition	-	0.8478	84.78%
CYP inhibitory promiscuity	-	0.9386	93.86%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.7726	77.26%
Eye corrosion	-	0.9309	93.09%
Eye irritation	-	0.8771	87.71%
Skin irritation	-	0.5869	58.69%
Skin corrosion	-	0.9794	97.94%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4406	44.06%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5599	55.99%
skin sensitisation	+	0.6670	66.70%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.8053	80.53%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.5632	56.32%
Acute Oral Toxicity (c)	III	0.7493	74.93%
Estrogen receptor binding	+	0.6098	60.98%
Androgen receptor binding	-	0.7850	78.50%
Thyroid receptor binding	+	0.6006	60.06%
Glucocorticoid receptor binding	+	0.6122	61.22%
Aromatase binding	+	0.5346	53.46%
PPAR gamma	-	0.5266	52.66%
Honey bee toxicity	-	0.8078	80.78%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9072	90.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.36%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.68%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.47%	96.47%
CHEMBL2581	P07339	Cathepsin D	87.45%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.83%	99.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.58%	90.93%
CHEMBL1907	P15144	Aminopeptidase N	83.48%	93.31%
CHEMBL3401	O75469	Pregnane X receptor	83.16%	94.73%
CHEMBL2885	P07451	Carbonic anhydrase III	83.05%	87.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.45%	96.95%
CHEMBL3650	P11362	Fibroblast growth factor receptor 1	81.72%	98.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.21%	97.25%

Plants that contains it

• Chiliadenus montanus

Cross-Links

• PubChem: 102125252
• LOTUS: LTS0002826
• wikiData: Q105207607