[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: 46ae8a27-8543-46b0-a025-d820c6e8f91f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CC(CCC=C(C)C)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C
• SMILES (Isomeric): CC(CCC=C(C)C)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C
• InChI: InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h11,13,22,24-25,27-28H,10,12,14-20H2,1-9H3
• InChI Key: LJPRHQWBGLMFJJ-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): 8.91
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

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	+	0.6500	65.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6637	66.37%
OATP2B1 inhibitior	-	0.7243	72.43%
OATP1B1 inhibitior	-	0.3992	39.92%
OATP1B3 inhibitior	-	0.5698	56.98%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9790	97.90%
P-glycoprotein inhibitior	+	0.7354	73.54%
P-glycoprotein substrate	-	0.7074	70.74%
CYP3A4 substrate	+	0.6805	68.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.8659	86.59%
CYP2C9 inhibition	-	0.8900	89.00%
CYP2C19 inhibition	+	0.6666	66.66%
CYP2D6 inhibition	-	0.9467	94.67%
CYP1A2 inhibition	-	0.9277	92.77%
CYP2C8 inhibition	-	0.6391	63.91%
CYP inhibitory promiscuity	-	0.6517	65.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4964	49.64%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9381	93.81%
Skin irritation	+	0.5372	53.72%
Skin corrosion	-	0.9829	98.29%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8328	83.28%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	+	0.6011	60.11%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6815	68.15%
Acute Oral Toxicity (c)	III	0.8629	86.29%
Estrogen receptor binding	+	0.8157	81.57%
Androgen receptor binding	+	0.7454	74.54%
Thyroid receptor binding	+	0.7099	70.99%
Glucocorticoid receptor binding	+	0.8557	85.57%
Aromatase binding	+	0.7548	75.48%
PPAR gamma	+	0.7482	74.82%
Honey bee toxicity	-	0.7653	76.53%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5755	57.55%
Fish aquatic toxicity	+	0.9970	99.70%

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	97.91%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.86%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.31%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.64%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.75%	82.69%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.19%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.33%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	87.32%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.68%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.20%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.84%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.45%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.06%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.01%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.68%	92.62%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.61%	89.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.35%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.77%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.61%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.31%	91.07%

Plants that contains it

• Euphorbia oxyphylla
• Ficus macrophylla
• Ixeris chinensis
• Maclura cochinchinensis
• Picris hieracioides
• Populus tremula

Cross-Links

• PubChem: 14286764
• LOTUS: LTS0016903
• wikiData: Q105152711