(2R)-2-[(3E,7E,9R)-9-(hydroxymethyl)-4,8,11-trimethyldodeca-3,7,10-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol

Details

• Internal ID: 1092d2bb-f032-4eab-9552-4a7afd03b3f5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2R)-2-[(3E,7E,9R)-9-(hydroxymethyl)-4,8,11-trimethyldodeca-3,7,10-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol
• InChI: InChI=1S/C27H40O3/c1-19(2)15-24(18-28)21(4)11-7-9-20(3)10-8-13-27(6)14-12-23-17-25(29)16-22(5)26(23)30-27/h10-11,15-17,24,28-29H,7-9,12-14,18H2,1-6H3/b20-10+,21-11+/t24-,27+/m0/s1
• InChI Key: QTEJGXGKZMMAET-SCRMMZHNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₀O₃
• Molecular Weight: 412.60 g/mol
• Exact Mass: 412.29774513 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 7.40
• Atomic LogP (AlogP): 6.81
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9877	98.77%
Caco-2	+	0.5725	57.25%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7712	77.12%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8614	86.14%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9311	93.11%
P-glycoprotein inhibitior	+	0.7879	78.79%
P-glycoprotein substrate	-	0.6003	60.03%
CYP3A4 substrate	+	0.6592	65.92%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	+	0.4255	42.55%
CYP3A4 inhibition	+	0.5318	53.18%
CYP2C9 inhibition	-	0.7393	73.93%
CYP2C19 inhibition	-	0.5090	50.90%
CYP2D6 inhibition	-	0.8054	80.54%
CYP1A2 inhibition	+	0.5579	55.79%
CYP2C8 inhibition	+	0.6590	65.90%
CYP inhibitory promiscuity	+	0.6004	60.04%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7112	71.12%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9143	91.43%
Skin irritation	-	0.7854	78.54%
Skin corrosion	-	0.9608	96.08%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9237	92.37%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5821	58.21%
skin sensitisation	-	0.7303	73.03%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8236	82.36%
Acute Oral Toxicity (c)	III	0.7116	71.16%
Estrogen receptor binding	+	0.8480	84.80%
Androgen receptor binding	+	0.5914	59.14%
Thyroid receptor binding	+	0.7019	70.19%
Glucocorticoid receptor binding	+	0.6251	62.51%
Aromatase binding	+	0.6225	62.25%
PPAR gamma	+	0.7964	79.64%
Honey bee toxicity	-	0.7989	79.89%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9750	97.50%

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	98.98%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.32%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.41%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.96%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.51%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.77%	95.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.15%	93.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.10%	86.33%
CHEMBL233	P35372	Mu opioid receptor	87.01%	97.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.05%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.40%	94.75%
CHEMBL4581	P52732	Kinesin-like protein 1	82.07%	93.18%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.06%	97.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.84%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.03%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162868586
• LOTUS: LTS0002700
• wikiData: Q105227672