(2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-4a-yl)methyl acetate

Details

• Internal ID: 13a9b110-7373-4bcc-8026-281e109c8c02
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-4a-yl)methyl acetate
• InChI: InChI=1S/C32H52O3/c1-21-23(34)9-10-24-28(21,5)12-11-25-29(24,6)14-15-31(8)26-19-27(3,4)13-17-32(26,20-35-22(2)33)18-16-30(25,31)7/h21,24-26H,9-20H2,1-8H3
• InChI Key: MNPTWWJVMQXAOZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₃
• Molecular Weight: 484.80 g/mol
• Exact Mass: 484.39164552 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 8.80
• Atomic LogP (AlogP): 8.00
• 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	+	0.9955	99.55%
Caco-2	-	0.5972	59.72%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.9015	90.15%
OATP2B1 inhibitior	-	0.7151	71.51%
OATP1B1 inhibitior	+	0.8978	89.78%
OATP1B3 inhibitior	+	0.9602	96.02%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8782	87.82%
P-glycoprotein inhibitior	-	0.4742	47.42%
P-glycoprotein substrate	-	0.7345	73.45%
CYP3A4 substrate	+	0.6974	69.74%
CYP2C9 substrate	-	0.7941	79.41%
CYP2D6 substrate	-	0.8488	84.88%
CYP3A4 inhibition	-	0.8899	88.99%
CYP2C9 inhibition	-	0.7062	70.62%
CYP2C19 inhibition	-	0.7692	76.92%
CYP2D6 inhibition	-	0.9523	95.23%
CYP1A2 inhibition	-	0.9153	91.53%
CYP2C8 inhibition	-	0.6949	69.49%
CYP inhibitory promiscuity	-	0.8980	89.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5627	56.27%
Eye corrosion	-	0.9762	97.62%
Eye irritation	-	0.8708	87.08%
Skin irritation	-	0.8003	80.03%
Skin corrosion	-	0.9795	97.95%
Ames mutagenesis	-	0.6470	64.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4001	40.01%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.8153	81.53%
skin sensitisation	-	0.7076	70.76%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.6022	60.22%
Acute Oral Toxicity (c)	III	0.7860	78.60%
Estrogen receptor binding	+	0.7582	75.82%
Androgen receptor binding	+	0.6681	66.81%
Thyroid receptor binding	+	0.5499	54.99%
Glucocorticoid receptor binding	+	0.7367	73.67%
Aromatase binding	+	0.6969	69.69%
PPAR gamma	+	0.5818	58.18%
Honey bee toxicity	-	0.7878	78.78%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9936	99.36%

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	96.45%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.14%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.30%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.89%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.39%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.16%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.50%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.80%	96.77%
CHEMBL2664	P23526	Adenosylhomocysteinase	83.56%	86.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.42%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.86%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.21%	89.00%

Plants that contains it

• Calophyllum inophyllum

Cross-Links

• PubChem: 162891718
• LOTUS: LTS0037847
• wikiData: Q105168515