(2S)-2-methyl-8-(3-methylbutyl)-2-(4-methylpentyl)-3,4-dihydrochromene-6-carboxylic acid

Details

• Internal ID: 57371184-fc69-456c-8e64-5e2c062ea38a
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (2S)-2-methyl-8-(3-methylbutyl)-2-(4-methylpentyl)-3,4-dihydrochromene-6-carboxylic acid
• InChI: InChI=1S/C22H34O3/c1-15(2)7-6-11-22(5)12-10-18-14-19(21(23)24)13-17(20(18)25-22)9-8-16(3)4/h13-16H,6-12H2,1-5H3,(H,23,24)/t22-/m0/s1
• InChI Key: YAMHFDZGNSYRIT-QFIPXVFZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₃
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.25079494 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 5.88
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.6963	69.63%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5691	56.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9183	91.83%
OATP1B3 inhibitior	+	0.9491	94.91%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5587	55.87%
P-glycoprotein inhibitior	-	0.5849	58.49%
P-glycoprotein substrate	-	0.6473	64.73%
CYP3A4 substrate	+	0.5735	57.35%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8386	83.86%
CYP3A4 inhibition	-	0.8978	89.78%
CYP2C9 inhibition	-	0.7800	78.00%
CYP2C19 inhibition	-	0.8203	82.03%
CYP2D6 inhibition	-	0.9077	90.77%
CYP1A2 inhibition	-	0.7636	76.36%
CYP2C8 inhibition	-	0.7088	70.88%
CYP inhibitory promiscuity	-	0.9131	91.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.7459	74.59%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.8186	81.86%
Skin irritation	-	0.7812	78.12%
Skin corrosion	-	0.9659	96.59%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4766	47.66%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7588	75.88%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8716	87.16%
Acute Oral Toxicity (c)	III	0.6769	67.69%
Estrogen receptor binding	+	0.7563	75.63%
Androgen receptor binding	+	0.6062	60.62%
Thyroid receptor binding	+	0.7229	72.29%
Glucocorticoid receptor binding	+	0.6571	65.71%
Aromatase binding	-	0.5210	52.10%
PPAR gamma	+	0.8218	82.18%
Honey bee toxicity	-	0.9364	93.64%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.9837	98.37%

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	96.46%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.33%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.20%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	93.86%	83.82%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.85%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.44%	86.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.90%	89.05%
CHEMBL3401	O75469	Pregnane X receptor	88.17%	94.73%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.04%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.77%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.47%	95.56%
CHEMBL236	P41143	Delta opioid receptor	83.72%	99.35%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.25%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.22%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.70%	93.99%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.61%	96.47%

Plants that contains it

• Piper aduncum

Cross-Links

• PubChem: 163064086
• LOTUS: LTS0007502
• wikiData: Q105345451