2,6-Dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol

Details

• Internal ID: ab7b3ad4-b097-4d09-87a6-f75a7883e584
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2,6-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol
• InChI: InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-18-23(5)19-25(28)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3
• InChI Key: OIQSJARKGWXUBY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₀O₂
• Molecular Weight: 396.60 g/mol
• Exact Mass: 396.302830514 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 8.60
• Atomic LogP (AlogP): 7.98
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	+	0.7594	75.94%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6355	63.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8799	87.99%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9472	94.72%
P-glycoprotein inhibitior	+	0.7556	75.56%
P-glycoprotein substrate	-	0.8095	80.95%
CYP3A4 substrate	+	0.6105	61.05%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	+	0.5000	50.00%
CYP3A4 inhibition	-	0.7839	78.39%
CYP2C9 inhibition	-	0.7412	74.12%
CYP2C19 inhibition	+	0.5747	57.47%
CYP2D6 inhibition	-	0.8206	82.06%
CYP1A2 inhibition	-	0.5580	55.80%
CYP2C8 inhibition	-	0.6483	64.83%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7122	71.22%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8726	87.26%
Skin irritation	-	0.6928	69.28%
Skin corrosion	-	0.9395	93.95%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9053	90.53%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5448	54.48%
skin sensitisation	-	0.6135	61.35%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7444	74.44%
Acute Oral Toxicity (c)	III	0.7545	75.45%
Estrogen receptor binding	+	0.7521	75.21%
Androgen receptor binding	-	0.4829	48.29%
Thyroid receptor binding	+	0.6482	64.82%
Glucocorticoid receptor binding	-	0.4637	46.37%
Aromatase binding	+	0.6545	65.45%
PPAR gamma	+	0.8507	85.07%
Honey bee toxicity	-	0.8625	86.25%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9762	97.62%

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	99.09%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.08%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.83%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.31%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.15%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.34%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.88%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.54%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.80%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.74%	85.30%
CHEMBL1937	Q92769	Histone deacetylase 2	82.79%	94.75%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.56%	91.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.23%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.67%	89.00%

Plants that contains it

• Garcinia parvifolia

Cross-Links

• PubChem: 73237816
• LOTUS: LTS0061507
• wikiData: Q105192683