2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chromene-5,6-diol

Details

• Internal ID: 89d4b018-8a85-4645-8daf-f8ebaf015e99
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chromene-5,6-diol
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC1(C=CC2=C(O1)C=CC(=C2O)O)C)C)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC/C(=C/CCC1(C=CC2=C(O1)C=CC(=C2O)O)C)/C)/C)C
• InChI: InChI=1S/C26H36O3/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-17-26(5)18-16-22-24(29-26)15-14-23(27)25(22)28/h9,11,13-16,18,27-28H,6-8,10,12,17H2,1-5H3/b20-11+,21-13+
• InChI Key: HDKOYWYEMWGKBR-VZLKJUJQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₃
• Molecular Weight: 396.60 g/mol
• Exact Mass: 396.26644501 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 7.46
• 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	+	0.9867	98.67%
Caco-2	+	0.5283	52.83%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6978	69.78%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8289	82.89%
OATP1B3 inhibitior	+	0.9616	96.16%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9327	93.27%
P-glycoprotein inhibitior	+	0.7761	77.61%
P-glycoprotein substrate	-	0.7475	74.75%
CYP3A4 substrate	+	0.5781	57.81%
CYP2C9 substrate	+	0.5986	59.86%
CYP2D6 substrate	+	0.3633	36.33%
CYP3A4 inhibition	-	0.8532	85.32%
CYP2C9 inhibition	-	0.7563	75.63%
CYP2C19 inhibition	-	0.5772	57.72%
CYP2D6 inhibition	-	0.8869	88.69%
CYP1A2 inhibition	+	0.5360	53.60%
CYP2C8 inhibition	-	0.6273	62.73%
CYP inhibitory promiscuity	-	0.6305	63.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6903	69.03%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9039	90.39%
Skin irritation	-	0.7029	70.29%
Skin corrosion	-	0.9367	93.67%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8521	85.21%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.6685	66.85%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7009	70.09%
Acute Oral Toxicity (c)	III	0.5975	59.75%
Estrogen receptor binding	+	0.8183	81.83%
Androgen receptor binding	+	0.5561	55.61%
Thyroid receptor binding	+	0.7292	72.92%
Glucocorticoid receptor binding	+	0.5951	59.51%
Aromatase binding	+	0.6727	67.27%
PPAR gamma	+	0.8323	83.23%
Honey bee toxicity	-	0.8727	87.27%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9900	99.00%

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	99.48%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.18%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	94.23%	94.73%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	93.36%	85.30%
CHEMBL2581	P07339	Cathepsin D	93.04%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.64%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.32%	92.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.52%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.91%	86.33%
CHEMBL4208	P20618	Proteasome component C5	82.91%	90.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.57%	96.37%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.47%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.69%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14487959
• LOTUS: LTS0140515
• wikiData: Q105026398