(3E,6E,10R)-2,6,10-trimethyldodeca-3,6,11-triene-2,10-diol

Details

• Internal ID: 1d1ed697-b47d-40a3-93ed-494d23a01cce
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3E,6E,10R)-2,6,10-trimethyldodeca-3,6,11-triene-2,10-diol
• SMILES (Canonical): CC(=CCCC(C)(C=C)O)CC=CC(C)(C)O
• SMILES (Isomeric): C/C(=C\CC[C@](C)(C=C)O)/C/C=C/C(C)(C)O
• InChI: InChI=1S/C15H26O2/c1-6-15(5,17)12-8-10-13(2)9-7-11-14(3,4)16/h6-7,10-11,16-17H,1,8-9,12H2,2-5H3/b11-7+,13-10+/t15-/m0/s1
• InChI Key: WPGYCMWKXXCJMW-RJBDBGFQSA-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: 3.00
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9862	98.62%
Caco-2	+	0.7245	72.45%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4297	42.97%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.8758	87.58%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5734	57.34%
P-glycoprotein inhibitior	-	0.9555	95.55%
P-glycoprotein substrate	-	0.9337	93.37%
CYP3A4 substrate	-	0.5140	51.40%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.7612	76.12%
CYP3A4 inhibition	-	0.8235	82.35%
CYP2C9 inhibition	-	0.7985	79.85%
CYP2C19 inhibition	-	0.7469	74.69%
CYP2D6 inhibition	-	0.9357	93.57%
CYP1A2 inhibition	-	0.6466	64.66%
CYP2C8 inhibition	-	0.8584	85.84%
CYP inhibitory promiscuity	-	0.7457	74.57%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.6843	68.43%
Eye corrosion	-	0.8380	83.80%
Eye irritation	+	0.8995	89.95%
Skin irritation	+	0.5658	56.58%
Skin corrosion	-	0.9760	97.60%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5696	56.96%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5174	51.74%
skin sensitisation	+	0.8015	80.15%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.7830	78.30%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.5370	53.70%
Acute Oral Toxicity (c)	III	0.8503	85.03%
Estrogen receptor binding	-	0.7900	79.00%
Androgen receptor binding	-	0.8963	89.63%
Thyroid receptor binding	-	0.6974	69.74%
Glucocorticoid receptor binding	-	0.5281	52.81%
Aromatase binding	-	0.7471	74.71%
PPAR gamma	-	0.6180	61.80%
Honey bee toxicity	-	0.8168	81.68%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9412	94.12%

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	89.32%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.71%	96.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.52%	90.93%
CHEMBL2885	P07451	Carbonic anhydrase III	83.82%	87.45%
CHEMBL2581	P07339	Cathepsin D	80.97%	98.95%

Plants that contains it

• Geigeria ornativa
• Solanum melongena

Cross-Links

• PubChem: 14414307
• LOTUS: LTS0025945
• wikiData: Q105309898