[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	7dec6073-2bcd-4331-9605-816cb358c7cb
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)	CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C)C(C)C
SMILES (Isomeric)	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(C)C
InChI	InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-10,20-21,23-29H,8,11-19H2,1-7H3/b10-9+/t21-,23-,24+,25+,26+,27-,28+,29+,30+,31-/m1/s1
InChI Key	SNLRWRYYFMQYJK-FALFBYMVSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₁H₅₂O₂
Molecular Weight	456.70 g/mol
Exact Mass	456.396730897 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	10.00
Atomic LogP (AlogP)	8.45
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	6

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.6131	61.31%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4124	41.24%
OATP2B1 inhibitior	-	0.7217	72.17%
OATP1B1 inhibitior	+	0.8583	85.83%
OATP1B3 inhibitior	+	0.9507	95.07%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8679	86.79%
P-glycoprotein inhibitior	+	0.7070	70.70%
P-glycoprotein substrate	-	0.6343	63.43%
CYP3A4 substrate	+	0.7302	73.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8683	86.83%
CYP3A4 inhibition	-	0.8862	88.62%
CYP2C9 inhibition	-	0.8948	89.48%
CYP2C19 inhibition	+	0.6647	66.47%
CYP2D6 inhibition	-	0.9411	94.11%
CYP1A2 inhibition	-	0.9263	92.63%
CYP2C8 inhibition	-	0.7026	70.26%
CYP inhibitory promiscuity	-	0.6793	67.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5684	56.84%
Eye corrosion	-	0.9785	97.85%
Eye irritation	-	0.9338	93.38%
Skin irritation	-	0.5939	59.39%
Skin corrosion	-	0.9828	98.28%
Ames mutagenesis	-	0.7770	77.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7079	70.79%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	+	0.6638	66.38%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8107	81.07%
Acute Oral Toxicity (c)	III	0.8259	82.59%
Estrogen receptor binding	+	0.8389	83.89%
Androgen receptor binding	+	0.7309	73.09%
Thyroid receptor binding	-	0.5751	57.51%
Glucocorticoid receptor binding	+	0.6767	67.67%
Aromatase binding	-	0.5051	50.51%
PPAR gamma	+	0.6397	63.97%
Honey bee toxicity	-	0.6588	65.88%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5455	54.55%
Fish aquatic toxicity	+	0.9970	99.70%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	98.88%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.56%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.70%	94.45%
CHEMBL236	P41143	Delta opioid receptor	96.14%	99.35%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.21%	96.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.39%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.13%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.76%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.98%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.10%	96.95%
CHEMBL237	P41145	Kappa opioid receptor	89.62%	98.10%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.66%	82.69%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.65%	95.71%
CHEMBL202	P00374	Dihydrofolate reductase	88.16%	89.92%
CHEMBL2581	P07339	Cathepsin D	87.86%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.40%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.19%	91.19%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.17%	92.86%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.77%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.06%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.51%	98.75%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.86%	95.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.18%	89.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.91%	96.47%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.89%	82.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.65%	93.56%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.37%	95.36%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.47%	85.31%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.34%	94.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.33%	97.29%
CHEMBL5028	O14672	ADAM10	81.23%	97.50%
CHEMBL233	P35372	Mu opioid receptor	81.13%	97.93%
CHEMBL2996	Q05655	Protein kinase C delta	81.08%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.93%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	80.61%	98.03%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.