[9,17-Diacetyloxy-3,14-dihydroxy-7,7,12,16-tetramethyl-15-[6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate

Details

• Internal ID: 2345bd62-0822-4aba-9914-38c1822da529
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [9,17-diacetyloxy-3,14-dihydroxy-7,7,12,16-tetramethyl-15-[6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate
• InChI: InChI=1S/C42H66O14/c1-21(20-52-38-36(50)35(49)34(48)30(19-43)56-38)11-10-12-22(2)33-28(47)18-40(8)27-16-29(53-23(3)44)37-39(6,7)31(54-24(4)45)13-14-42(37,51)17-26(27)15-32(41(33,40)9)55-25(5)46/h11,15,22,27-38,43,47-51H,10,12-14,16-20H2,1-9H3
• InChI Key: WWRVOMJIBFKDOV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₆O₁₄
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.44525677 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 14
• H-Bond Donor: 6
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8348	83.48%
Caco-2	-	0.8714	87.14%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8380	83.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8066	80.66%
OATP1B3 inhibitior	+	0.8186	81.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6276	62.76%
BSEP inhibitior	+	0.9414	94.14%
P-glycoprotein inhibitior	+	0.7721	77.21%
P-glycoprotein substrate	+	0.6127	61.27%
CYP3A4 substrate	+	0.7372	73.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8887	88.87%
CYP3A4 inhibition	-	0.8656	86.56%
CYP2C9 inhibition	-	0.7307	73.07%
CYP2C19 inhibition	-	0.8691	86.91%
CYP2D6 inhibition	-	0.9415	94.15%
CYP1A2 inhibition	-	0.8461	84.61%
CYP2C8 inhibition	+	0.6792	67.92%
CYP inhibitory promiscuity	-	0.9508	95.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6870	68.70%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9103	91.03%
Skin irritation	-	0.5560	55.60%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.7378	73.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6730	67.30%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.7334	73.34%
skin sensitisation	-	0.9042	90.42%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7969	79.69%
Acute Oral Toxicity (c)	III	0.6737	67.37%
Estrogen receptor binding	+	0.8054	80.54%
Androgen receptor binding	+	0.7494	74.94%
Thyroid receptor binding	-	0.5194	51.94%
Glucocorticoid receptor binding	+	0.7626	76.26%
Aromatase binding	+	0.6591	65.91%
PPAR gamma	+	0.7888	78.88%
Honey bee toxicity	-	0.6586	65.86%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9719	97.19%

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	98.95%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.85%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.55%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.42%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.25%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.94%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	92.18%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.60%	94.62%
CHEMBL220	P22303	Acetylcholinesterase	91.35%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.24%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.19%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.05%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.84%	94.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.71%	93.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.23%	89.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.96%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.42%	91.24%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	88.09%	82.50%
CHEMBL2996	Q05655	Protein kinase C delta	87.80%	97.79%
CHEMBL1937	Q92769	Histone deacetylase 2	87.28%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.21%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.41%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.13%	98.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.02%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.53%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	83.96%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.49%	97.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.55%	90.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.44%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.04%	92.88%
CHEMBL340	P08684	Cytochrome P450 3A4	80.84%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.77%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.28%	96.00%

Plants that contains it

• Astragalus trimestris

Cross-Links

• PubChem: 162936817
• LOTUS: LTS0060791
• wikiData: Q105314239