Butyl 4-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoate

Details

• Internal ID: 1c93ff54-106e-4f5d-a49c-fc4056f72bc6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: butyl 4-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoate
• InChI: InChI=1S/C31H50O5/c1-8-9-16-36-25(35)11-10-19(2)20-12-15-30(6)27-21(32)17-23-28(3,4)24(34)13-14-29(23,5)26(27)22(33)18-31(20,30)7/h19-21,23-24,32,34H,8-18H2,1-7H3
• InChI Key: CYIDHGULAFNHLR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₅
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.36582469 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 6.01
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	-	0.5985	59.85%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.9041	90.41%
OATP2B1 inhibitior	-	0.5675	56.75%
OATP1B1 inhibitior	+	0.8326	83.26%
OATP1B3 inhibitior	+	0.9224	92.24%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6025	60.25%
BSEP inhibitior	+	0.9359	93.59%
P-glycoprotein inhibitior	+	0.6060	60.60%
P-glycoprotein substrate	+	0.5086	50.86%
CYP3A4 substrate	+	0.7147	71.47%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.9017	90.17%
CYP3A4 inhibition	-	0.7460	74.60%
CYP2C9 inhibition	-	0.8385	83.85%
CYP2C19 inhibition	-	0.9453	94.53%
CYP2D6 inhibition	-	0.9156	91.56%
CYP1A2 inhibition	-	0.9386	93.86%
CYP2C8 inhibition	+	0.5493	54.93%
CYP inhibitory promiscuity	-	0.7189	71.89%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6783	67.83%
Eye corrosion	-	0.9944	99.44%
Eye irritation	-	0.9231	92.31%
Skin irritation	+	0.6421	64.21%
Skin corrosion	-	0.9637	96.37%
Ames mutagenesis	-	0.7837	78.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3941	39.41%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.8562	85.62%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6893	68.93%
Acute Oral Toxicity (c)	III	0.6124	61.24%
Estrogen receptor binding	+	0.6198	61.98%
Androgen receptor binding	+	0.7448	74.48%
Thyroid receptor binding	+	0.5241	52.41%
Glucocorticoid receptor binding	+	0.7812	78.12%
Aromatase binding	+	0.7103	71.03%
PPAR gamma	+	0.5785	57.85%
Honey bee toxicity	-	0.7762	77.62%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
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	97.94%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	97.54%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	96.66%	98.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.59%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	96.34%	90.17%
CHEMBL2581	P07339	Cathepsin D	96.25%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.94%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.78%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.19%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.11%	94.45%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	91.07%	88.84%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.28%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	89.37%	91.19%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	89.37%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.09%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.51%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.47%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	86.45%	93.31%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.23%	100.00%
CHEMBL202	P00374	Dihydrofolate reductase	84.60%	89.92%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	84.42%	92.32%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.25%	97.29%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.01%	99.23%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.86%	95.50%
CHEMBL238	Q01959	Dopamine transporter	83.63%	95.88%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.30%	94.33%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.92%	82.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.72%	100.00%
CHEMBL240	Q12809	HERG	82.70%	89.76%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.17%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.11%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.97%	92.62%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.91%	85.31%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.47%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	81.07%	92.50%
CHEMBL3045	P05771	Protein kinase C beta	80.90%	97.63%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.86%	91.81%
CHEMBL2514	O95665	Neurotensin receptor 2	80.53%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.08%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76534751
• LOTUS: LTS0059201
• wikiData: Q103818171