3-(carboxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid

Details

• Internal ID: 527ecad3-3b1d-48f7-840c-f87cc356f48d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 3-(carboxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid
• InChI: InChI=1S/C20H32O5/c1-17(12-15(21)22)10-6-14-18(2)8-5-9-19(3,16(23)24)13(18)7-11-20(14,4)25-17/h13-14H,5-12H2,1-4H3,(H,21,22)(H,23,24)
• InChI Key: DIOJOCARQQZEDG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₅
• Molecular Weight: 352.50 g/mol
• Exact Mass: 352.22497412 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 4.10
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9282	92.82%
Caco-2	+	0.7205	72.05%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7033	70.33%
OATP2B1 inhibitior	-	0.8650	86.50%
OATP1B1 inhibitior	+	0.8652	86.52%
OATP1B3 inhibitior	+	0.9057	90.57%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7268	72.68%
P-glycoprotein inhibitior	-	0.7615	76.15%
P-glycoprotein substrate	-	0.8968	89.68%
CYP3A4 substrate	+	0.5697	56.97%
CYP2C9 substrate	-	0.5886	58.86%
CYP2D6 substrate	-	0.8620	86.20%
CYP3A4 inhibition	-	0.7098	70.98%
CYP2C9 inhibition	-	0.9095	90.95%
CYP2C19 inhibition	-	0.9325	93.25%
CYP2D6 inhibition	-	0.9686	96.86%
CYP1A2 inhibition	-	0.7707	77.07%
CYP2C8 inhibition	-	0.8109	81.09%
CYP inhibitory promiscuity	-	0.9771	97.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7378	73.78%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.8610	86.10%
Skin irritation	-	0.6932	69.32%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6067	60.67%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6798	67.98%
skin sensitisation	-	0.8475	84.75%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6293	62.93%
Acute Oral Toxicity (c)	III	0.6134	61.34%
Estrogen receptor binding	+	0.8376	83.76%
Androgen receptor binding	-	0.5070	50.70%
Thyroid receptor binding	+	0.6246	62.46%
Glucocorticoid receptor binding	+	0.8574	85.74%
Aromatase binding	+	0.7914	79.14%
PPAR gamma	-	0.5077	50.77%
Honey bee toxicity	-	0.9457	94.57%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9288	92.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.54%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.16%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.47%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.13%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	85.57%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	85.16%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.48%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.84%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.23%	95.50%
CHEMBL237	P41145	Kappa opioid receptor	81.80%	98.10%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.85%	99.23%

Plants that contains it

• Salvia palaestina

Cross-Links

• PubChem: 162925355
• LOTUS: LTS0043741
• wikiData: Q104981530