2-(3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl)ethyl acetate

Details

• Internal ID: 29612ba1-0943-4956-8937-f6fa5633f24f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-(3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl)ethyl acetate
• SMILES (Canonical): CC(=O)OCCC1(CCC2C3(CCCC(C3CCC2(O1)C)(C)C)C)C
• SMILES (Isomeric): CC(=O)OCCC1(CCC2C3(CCCC(C3CCC2(O1)C)(C)C)C)C
• InChI: InChI=1S/C22H38O3/c1-16(23)24-15-14-20(4)12-8-18-21(5)11-7-10-19(2,3)17(21)9-13-22(18,6)25-20/h17-18H,7-15H2,1-6H3
• InChI Key: VPMIZQQBIXRMPF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₈O₃
• Molecular Weight: 350.50 g/mol
• Exact Mass: 350.28209507 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.51
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9866	98.66%
Caco-2	+	0.6028	60.28%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6488	64.88%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.8877	88.77%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8841	88.41%
P-glycoprotein inhibitior	-	0.6950	69.50%
P-glycoprotein substrate	-	0.9115	91.15%
CYP3A4 substrate	+	0.6451	64.51%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.8483	84.83%
CYP3A4 inhibition	-	0.9401	94.01%
CYP2C9 inhibition	+	0.6002	60.02%
CYP2C19 inhibition	-	0.5158	51.58%
CYP2D6 inhibition	-	0.9283	92.83%
CYP1A2 inhibition	-	0.7022	70.22%
CYP2C8 inhibition	-	0.6528	65.28%
CYP inhibitory promiscuity	-	0.7866	78.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5990	59.90%
Eye corrosion	-	0.9353	93.53%
Eye irritation	-	0.7053	70.53%
Skin irritation	-	0.8820	88.20%
Skin corrosion	-	0.9785	97.85%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4775	47.75%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.7273	72.73%
skin sensitisation	-	0.7108	71.08%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.6830	68.30%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.6053	60.53%
Acute Oral Toxicity (c)	III	0.6297	62.97%
Estrogen receptor binding	+	0.7339	73.39%
Androgen receptor binding	-	0.4908	49.08%
Thyroid receptor binding	+	0.6617	66.17%
Glucocorticoid receptor binding	+	0.7742	77.42%
Aromatase binding	+	0.7092	70.92%
PPAR gamma	+	0.6013	60.13%
Honey bee toxicity	-	0.8760	87.60%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9363	93.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.72%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.29%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.31%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.88%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.50%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.47%	95.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.12%	82.69%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.76%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.12%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.91%	91.19%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.08%	94.62%

Plants that contains it

• Salvia palaestina

Cross-Links

• PubChem: 14830294
• LOTUS: LTS0152862
• wikiData: Q105290869