(2Z,6E,10S)-2,6,10-trimethyldodeca-2,6,11-triene-1,10-diol

Details

• Internal ID: 1f0c6397-8a79-4c76-8824-621ba7fc3022
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2Z,6E,10S)-2,6,10-trimethyldodeca-2,6,11-triene-1,10-diol
• SMILES (Canonical): CC(=CCCC(C)(C=C)O)CCC=C(C)CO
• SMILES (Isomeric): C/C(=C\CC[C@@](C)(C=C)O)/CC/C=C(/C)\CO
• InChI: InChI=1S/C15H26O2/c1-5-15(4,17)11-7-10-13(2)8-6-9-14(3)12-16/h5,9-10,16-17H,1,6-8,11-12H2,2-4H3/b13-10+,14-9-/t15-/m1/s1
• InChI Key: YXIFOKDKHGSQOB-SVXHRKKWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 2
• 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	+	0.9809	98.09%
Caco-2	+	0.8086	80.86%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5256	52.56%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9330	93.30%
OATP1B3 inhibitior	+	0.9572	95.72%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.9614	96.14%
P-glycoprotein substrate	-	0.9175	91.75%
CYP3A4 substrate	-	0.5216	52.16%
CYP2C9 substrate	-	0.8168	81.68%
CYP2D6 substrate	-	0.7766	77.66%
CYP3A4 inhibition	-	0.6631	66.31%
CYP2C9 inhibition	-	0.8195	81.95%
CYP2C19 inhibition	-	0.8358	83.58%
CYP2D6 inhibition	-	0.9056	90.56%
CYP1A2 inhibition	-	0.7369	73.69%
CYP2C8 inhibition	-	0.8594	85.94%
CYP inhibitory promiscuity	-	0.7938	79.38%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.6976	69.76%
Eye corrosion	-	0.8689	86.89%
Eye irritation	+	0.6133	61.33%
Skin irritation	-	0.6394	63.94%
Skin corrosion	-	0.9794	97.94%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5242	52.42%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5924	59.24%
skin sensitisation	+	0.6387	63.87%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.5634	56.34%
Acute Oral Toxicity (c)	III	0.8567	85.67%
Estrogen receptor binding	-	0.8051	80.51%
Androgen receptor binding	-	0.7871	78.71%
Thyroid receptor binding	-	0.6586	65.86%
Glucocorticoid receptor binding	+	0.6406	64.06%
Aromatase binding	-	0.6281	62.81%
PPAR gamma	+	0.7239	72.39%
Honey bee toxicity	-	0.8425	84.25%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.8305	83.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	88.05%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.85%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.79%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.92%	99.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.94%	90.93%

Plants that contains it

• Calea pilosa
• Calea villosa
• Pseudostifftia kingii
• Ursinia anethoides

Cross-Links

• PubChem: 162879936
• LOTUS: LTS0054292
• wikiData: Q105367703