(3R,6S,7E,10S)-2,6,10-trimethyldodeca-7,11-diene-2,3,6,10-tetrol

Details

• Internal ID: 42392bde-2380-43e3-a04b-ea9e155d754a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3R,6S,7E,10S)-2,6,10-trimethyldodeca-7,11-diene-2,3,6,10-tetrol
• SMILES (Canonical): CC(C)(C(CCC(C)(C=CCC(C)(C=C)O)O)O)O
• SMILES (Isomeric): C[C@](CC[C@H](C(C)(C)O)O)(/C=C/C[C@@](C)(C=C)O)O
• InChI: InChI=1S/C15H28O4/c1-6-14(4,18)9-7-10-15(5,19)11-8-12(16)13(2,3)17/h6-7,10,12,16-19H,1,8-9,11H2,2-5H3/b10-7+/t12-,14-,15-/m1/s1
• InChI Key: SCUYRRFTLQHOND-ZNMMNSMISA-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: 0.80
• 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	+	0.9298	92.98%
Caco-2	+	0.5580	55.80%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5723	57.23%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.8925	89.25%
OATP1B3 inhibitior	+	0.9463	94.63%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5143	51.43%
P-glycoprotein inhibitior	-	0.9419	94.19%
P-glycoprotein substrate	-	0.9034	90.34%
CYP3A4 substrate	-	0.5384	53.84%
CYP2C9 substrate	-	0.7982	79.82%
CYP2D6 substrate	-	0.7668	76.68%
CYP3A4 inhibition	-	0.8143	81.43%
CYP2C9 inhibition	-	0.8492	84.92%
CYP2C19 inhibition	-	0.8171	81.71%
CYP2D6 inhibition	-	0.9424	94.24%
CYP1A2 inhibition	-	0.7320	73.20%
CYP2C8 inhibition	-	0.9208	92.08%
CYP inhibitory promiscuity	-	0.9381	93.81%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.7724	77.24%
Eye corrosion	-	0.8874	88.74%
Eye irritation	-	0.8580	85.80%
Skin irritation	+	0.5373	53.73%
Skin corrosion	-	0.9407	94.07%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5507	55.07%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	+	0.7087	70.87%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6081	60.81%
Acute Oral Toxicity (c)	III	0.7387	73.87%
Estrogen receptor binding	-	0.5326	53.26%
Androgen receptor binding	-	0.8560	85.60%
Thyroid receptor binding	+	0.5483	54.83%
Glucocorticoid receptor binding	+	0.6703	67.03%
Aromatase binding	-	0.5397	53.97%
PPAR gamma	-	0.5502	55.02%
Honey bee toxicity	-	0.8596	85.96%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.8752	87.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	89.26%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.69%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.00%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.47%	90.93%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.93%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.66%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.05%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.64%	95.58%

Plants that contains it

• Amaranthus retroflexus

Cross-Links

• PubChem: 163040448
• LOTUS: LTS0173108
• wikiData: Q105250424