Turricolol E

Details

• Internal ID: c49e45e6-f9d3-4bd2-a992-57699f369495
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(2E,6Z)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl]benzene-1,4-diol
• InChI: InChI=1S/C21H30O3/c1-16(2)6-4-8-18(15-22)9-5-7-17(3)10-11-19-14-20(23)12-13-21(19)24/h6,9-10,12-14,22-24H,4-5,7-8,11,15H2,1-3H3/b17-10+,18-9-
• InChI Key: SNVNUOWZKGGIRP-ASKQTUSVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₃
• Molecular Weight: 330.50 g/mol
• Exact Mass: 330.21949481 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.03
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

• 101392-12-5
• 2-[(2E,6Z)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl]benzene-1,4-diol
• C10838
• AC1NQZ70
• CHEBI:9781
• orb2943035
• DTXSID10415202
• HY-N15298
• Q27108496
• 2-[(2E,6Z)-7-(hydroxymethyl)-3,11-dimethyl-dodeca-2,6,10-trienyl]benzene-1,4-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	-	0.5442	54.42%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8858	88.58%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.8921	89.21%
OATP1B3 inhibitior	+	0.8877	88.77%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9091	90.91%
P-glycoprotein inhibitior	-	0.6641	66.41%
P-glycoprotein substrate	-	0.8108	81.08%
CYP3A4 substrate	-	0.5434	54.34%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	-	0.6650	66.50%
CYP3A4 inhibition	+	0.8495	84.95%
CYP2C9 inhibition	+	0.5129	51.29%
CYP2C19 inhibition	+	0.5645	56.45%
CYP2D6 inhibition	-	0.7199	71.99%
CYP1A2 inhibition	+	0.8593	85.93%
CYP2C8 inhibition	-	0.6966	69.66%
CYP inhibitory promiscuity	+	0.6359	63.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7650	76.50%
Carcinogenicity (trinary)	Non-required	0.7027	70.27%
Eye corrosion	-	0.9769	97.69%
Eye irritation	-	0.7011	70.11%
Skin irritation	-	0.7612	76.12%
Skin corrosion	-	0.9271	92.71%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7431	74.31%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.6052	60.52%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.5569	55.69%
Acute Oral Toxicity (c)	III	0.5836	58.36%
Estrogen receptor binding	+	0.8789	87.89%
Androgen receptor binding	+	0.6335	63.35%
Thyroid receptor binding	+	0.6548	65.48%
Glucocorticoid receptor binding	+	0.6923	69.23%
Aromatase binding	+	0.7740	77.40%
PPAR gamma	+	0.8880	88.80%
Honey bee toxicity	-	0.8960	89.60%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9973	99.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.53%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.57%	92.08%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.36%	93.10%
CHEMBL3401	O75469	Pregnane X receptor	92.15%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.01%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.14%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.40%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.09%	99.17%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.67%	83.57%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.67%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.32%	86.33%
CHEMBL4208	P20618	Proteasome component C5	81.59%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.96%	95.56%

Plants that contains it

• Curcuma aromatica
• Curcuma longa

Cross-Links

• PubChem: 5281861
• NPASS: NPC256761