(E,2R,6R)-3,7-dimethyloct-3-ene-1,2,6,7-tetrol

Details

• Internal ID: 2bf7518d-99d7-41ce-bd26-9add63f94d8b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (E,2R,6R)-3,7-dimethyloct-3-ene-1,2,6,7-tetrol
• InChI: InChI=1S/C10H20O4/c1-7(8(12)6-11)4-5-9(13)10(2,3)14/h4,8-9,11-14H,5-6H2,1-3H3/b7-4+/t8-,9+/m0/s1
• InChI Key: QJGNMNVVLILWRD-UFVYQPJESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₄
• Molecular Weight: 204.26 g/mol
• Exact Mass: 204.13615911 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.19
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9402	94.02%
Caco-2	-	0.5960	59.60%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7054	70.54%
OATP2B1 inhibitior	-	0.8496	84.96%
OATP1B1 inhibitior	+	0.9404	94.04%
OATP1B3 inhibitior	+	0.9467	94.67%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9206	92.06%
P-glycoprotein inhibitior	-	0.9615	96.15%
P-glycoprotein substrate	-	0.9207	92.07%
CYP3A4 substrate	-	0.6154	61.54%
CYP2C9 substrate	-	0.8127	81.27%
CYP2D6 substrate	-	0.7783	77.83%
CYP3A4 inhibition	-	0.8930	89.30%
CYP2C9 inhibition	-	0.8220	82.20%
CYP2C19 inhibition	-	0.8308	83.08%
CYP2D6 inhibition	-	0.9090	90.90%
CYP1A2 inhibition	-	0.8870	88.70%
CYP2C8 inhibition	-	0.9587	95.87%
CYP inhibitory promiscuity	-	0.8881	88.81%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.7477	74.77%
Eye corrosion	-	0.9544	95.44%
Eye irritation	+	0.7335	73.35%
Skin irritation	-	0.6803	68.03%
Skin corrosion	-	0.9371	93.71%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.5667	56.67%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.5971	59.71%
Acute Oral Toxicity (c)	III	0.4998	49.98%
Estrogen receptor binding	-	0.8679	86.79%
Androgen receptor binding	-	0.9115	91.15%
Thyroid receptor binding	-	0.6631	66.31%
Glucocorticoid receptor binding	-	0.6581	65.81%
Aromatase binding	-	0.8854	88.54%
PPAR gamma	-	0.8062	80.62%
Honey bee toxicity	-	0.8904	89.04%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	-	0.4399	43.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	92.75%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.81%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.34%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.61%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.06%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.47%	85.14%
CHEMBL1977	P11473	Vitamin D receptor	84.65%	99.43%
CHEMBL3401	O75469	Pregnane X receptor	83.81%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.20%	91.11%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.90%	98.75%

Plants that contains it

• Passiflora quadrangularis

Cross-Links

• PubChem: 15885841
• LOTUS: LTS0210096
• wikiData: Q105222654