[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-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	a6b78182-a47c-492f-a4f3-5d26797d0593
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)	CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C
SMILES (Isomeric)	CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(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/h11,22,24,27-28H,10,12-20H2,1-9H3
InChI Key	BQPPJGMMIYJVBR-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₂H₅₂O₂
Molecular Weight	468.80 g/mol
Exact Mass	468.396730897 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	9.50
Atomic LogP (AlogP)	9.05
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	5

Synonyms

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Lanosta-8,24-dien-3-yl acetate #

Lanosta-8,24-dien-3.beta.-ol, acetate

Lanosta-8,24-dien-3-ol, acetate, (3.beta.)-

BQPPJGMMIYJVBR-UHFFFAOYSA-N

NSC226881

NSC-226881

[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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	-	0.5274	52.74%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6637	66.37%
OATP2B1 inhibitior	-	0.7237	72.37%
OATP1B1 inhibitior	-	0.7737	77.37%
OATP1B3 inhibitior	-	0.5698	56.98%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9640	96.40%
P-glycoprotein inhibitior	+	0.7125	71.25%
P-glycoprotein substrate	-	0.7563	75.63%
CYP3A4 substrate	+	0.6667	66.67%
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	-	0.6021	60.21%
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	-	0.9168	91.68%
Skin irritation	+	0.5372	53.72%
Skin corrosion	-	0.9829	98.29%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7548	75.48%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6788	67.88%
skin sensitisation	+	0.6011	60.11%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.4846	48.46%
Acute Oral Toxicity (c)	III	0.8629	86.29%
Estrogen receptor binding	+	0.8221	82.21%
Androgen receptor binding	+	0.7664	76.64%
Thyroid receptor binding	+	0.7348	73.48%
Glucocorticoid receptor binding	+	0.8110	81.10%
Aromatase binding	+	0.7774	77.74%
PPAR gamma	+	0.7380	73.80%
Honey bee toxicity	-	0.7497	74.97%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6955	69.55%
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	97.08%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.82%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.54%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.32%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.73%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.34%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	85.70%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.11%	93.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.03%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.80%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.47%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.20%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.83%	90.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.06%	89.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.03%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.48%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	80.65%	94.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.57%	93.00%
CHEMBL5028	O14672	ADAM10	80.04%	97.50%

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.

Euphorbia antiquorum

Euphorbia nicaeensis subsp. nicaeensis