[(3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-11-formyl-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate

Details

• Internal ID: 0296ee5c-023b-4f62-a0d8-facb35f38473
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-11-formyl-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate
• InChI: InChI=1S/C32H50O3/c1-20-22(19-33)11-14-29(5)17-18-31(7)23(27(20)29)9-10-25-30(6)15-13-26(35-21(2)34)28(3,4)24(30)12-16-32(25,31)8/h11,19-20,23-27H,9-10,12-18H2,1-8H3/t20-,23-,24+,25-,26+,27-,29-,30+,31-,32-/m1/s1
• InChI Key: CXBKIDKNBGHPIU-RQDVQWIDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₀O₃
• Molecular Weight: 482.70 g/mol
• Exact Mass: 482.37599545 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 8.70
• Atomic LogP (AlogP): 7.77
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	-	0.6524	65.24%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8495	84.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8083	80.83%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	+	0.6000	60.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8945	89.45%
P-glycoprotein inhibitior	+	0.7143	71.43%
P-glycoprotein substrate	-	0.7330	73.30%
CYP3A4 substrate	+	0.7080	70.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9036	90.36%
CYP3A4 inhibition	-	0.7270	72.70%
CYP2C9 inhibition	-	0.8276	82.76%
CYP2C19 inhibition	-	0.5117	51.17%
CYP2D6 inhibition	-	0.9538	95.38%
CYP1A2 inhibition	-	0.9186	91.86%
CYP2C8 inhibition	+	0.5751	57.51%
CYP inhibitory promiscuity	-	0.8588	85.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.5041	50.41%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9461	94.61%
Skin irritation	+	0.5073	50.73%
Skin corrosion	-	0.9785	97.85%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8124	81.24%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.8084	80.84%
skin sensitisation	+	0.6403	64.03%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.4780	47.80%
Acute Oral Toxicity (c)	III	0.8380	83.80%
Estrogen receptor binding	+	0.8211	82.11%
Androgen receptor binding	+	0.7258	72.58%
Thyroid receptor binding	+	0.6114	61.14%
Glucocorticoid receptor binding	+	0.7538	75.38%
Aromatase binding	+	0.7536	75.36%
PPAR gamma	+	0.7178	71.78%
Honey bee toxicity	-	0.6969	69.69%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5445	54.45%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.54%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.77%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.05%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.84%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.25%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.88%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.53%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.46%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.64%	86.33%
CHEMBL5028	O14672	ADAM10	82.60%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.35%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.30%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.84%	91.19%

Plants that contains it

• Liatris acidota

Cross-Links

• PubChem: 21672628
• LOTUS: LTS0166325
• wikiData: Q104971738