Calotropenol acetate

Details

• Internal ID: 27ed0828-e514-4a34-aca8-fd6f6a6baf75
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4,4,6a,6b,8a,11,14b-heptamethyl-12-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-3-yl) acetate
• SMILES (Canonical): CC1CCC2(CCC3(C(C2C1=C)CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C)C
• SMILES (Isomeric): CC1CCC2(CCC3(C(C2C1=C)CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C)C
• InChI: InChI=1S/C32H52O2/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/h20,23-27H,2,10-19H2,1,3-9H3
• InChI Key: OEKBQFGXHADTCO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₂
• Molecular Weight: 468.80 g/mol
• Exact Mass: 468.396730897 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 9.80
• Atomic LogP (AlogP): 8.60
• 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	+	0.9974	99.74%
Caco-2	-	0.6088	60.88%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6779	67.79%
OATP2B1 inhibitior	-	0.7124	71.24%
OATP1B1 inhibitior	+	0.8529	85.29%
OATP1B3 inhibitior	+	0.8265	82.65%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7457	74.57%
P-glycoprotein inhibitior	-	0.4498	44.98%
P-glycoprotein substrate	-	0.8256	82.56%
CYP3A4 substrate	+	0.7257	72.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.6673	66.73%
CYP2C9 inhibition	-	0.8677	86.77%
CYP2C19 inhibition	+	0.7741	77.41%
CYP2D6 inhibition	-	0.9492	94.92%
CYP1A2 inhibition	-	0.7975	79.75%
CYP2C8 inhibition	+	0.5081	50.81%
CYP inhibitory promiscuity	-	0.8493	84.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8943	89.43%
Carcinogenicity (trinary)	Non-required	0.4956	49.56%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.8730	87.30%
Skin irritation	+	0.5276	52.76%
Skin corrosion	-	0.9864	98.64%
Ames mutagenesis	-	0.6723	67.23%
Human Ether-a-go-go-Related Gene inhibition	+	0.6458	64.58%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.8584	85.84%
skin sensitisation	+	0.7176	71.76%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.6790	67.90%
Acute Oral Toxicity (c)	III	0.8881	88.81%
Estrogen receptor binding	+	0.7454	74.54%
Androgen receptor binding	+	0.7095	70.95%
Thyroid receptor binding	+	0.5295	52.95%
Glucocorticoid receptor binding	+	0.7653	76.53%
Aromatase binding	+	0.7289	72.89%
PPAR gamma	+	0.6439	64.39%
Honey bee toxicity	-	0.5835	58.35%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5745	57.45%
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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.16%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.57%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.52%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.22%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.14%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.74%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.18%	91.19%
CHEMBL1937	Q92769	Histone deacetylase 2	84.21%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.19%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.76%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.72%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.63%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.09%	100.00%

Plants that contains it

• Calotropis procera

Cross-Links

• PubChem: 14140094
• LOTUS: LTS0024855
• wikiData: Q105190330