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

Details

• Internal ID: b35f0e01-9810-4efd-9077-f3d7dceaac8e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3S,6aR,6bS,8aS,12S,12aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,12,12a,14,14a-dodecahydro-1H-picen-3-yl] acetate
• InChI: InChI=1S/C32H50O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,12,21,24-27H,11,13-19H2,1-9H3/t21-,24?,25?,26+,27-,29-,30+,31-,32-/m1/s1
• InChI Key: ZVINRYKAMMLCBM-XHRYJRALSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₀O₂
• Molecular Weight: 466.70 g/mol
• Exact Mass: 466.381080833 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 8.50
• Atomic LogP (AlogP): 8.52
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7182	71.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7217	72.17%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9105	91.05%
P-glycoprotein inhibitior	+	0.7172	71.72%
P-glycoprotein substrate	-	0.7787	77.87%
CYP3A4 substrate	+	0.7057	70.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.8326	83.26%
CYP2C9 inhibition	-	0.8546	85.46%
CYP2C19 inhibition	+	0.7404	74.04%
CYP2D6 inhibition	-	0.9432	94.32%
CYP1A2 inhibition	-	0.8654	86.54%
CYP2C8 inhibition	+	0.5432	54.32%
CYP inhibitory promiscuity	-	0.8356	83.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.4710	47.10%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9262	92.62%
Skin irritation	+	0.5106	51.06%
Skin corrosion	-	0.9867	98.67%
Ames mutagenesis	-	0.8023	80.23%
Human Ether-a-go-go-Related Gene inhibition	+	0.7693	76.93%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.7800	78.00%
skin sensitisation	+	0.6846	68.46%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6435	64.35%
Acute Oral Toxicity (c)	III	0.8704	87.04%
Estrogen receptor binding	+	0.8340	83.40%
Androgen receptor binding	+	0.6947	69.47%
Thyroid receptor binding	+	0.7289	72.89%
Glucocorticoid receptor binding	+	0.8317	83.17%
Aromatase binding	+	0.7523	75.23%
PPAR gamma	+	0.7444	74.44%
Honey bee toxicity	-	0.7946	79.46%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5750	57.50%
Fish aquatic toxicity	+	0.9965	99.65%

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	94.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.91%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.90%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.57%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.45%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.41%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	82.71%	91.19%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.59%	93.03%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.45%	97.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.75%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.57%	95.89%
CHEMBL2581	P07339	Cathepsin D	80.15%	98.95%

Plants that contains it

• Calotropis procera

Cross-Links

• PubChem: 162817566
• LOTUS: LTS0255462
• wikiData: Q105384322