methyl (2Z)-2-[(1R,13E,18S,19S,21R,22S,23S,25S,26S,28R,29S,30R,36R)-18,25,30-trihydroxy-14,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.125,29.01,23.04,34.019,21.022,36.026,28.033,37]heptatriaconta-4(34),13,33(37)-trien-32-ylidene]propanoate

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	c3ea7733-b85f-4c60-959f-d77cd4e4b89d
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	methyl (2Z)-2-[(1R,13E,18S,19S,21R,22S,23S,25S,26S,28R,29S,30R,36R)-18,25,30-trihydroxy-14,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.125,29.01,23.04,34.019,21.022,36.026,28.033,37]heptatriaconta-4(34),13,33(37)-trien-32-ylidene]propanoate
SMILES (Canonical)	CC1=CCOC(=O)CCC(=O)OCC2=C3CC4C(C5CC5C4(COC1=O)O)(C6C3(C7=C8C(C9CC9C8(C6)O)(C(C(=O)C7=C(C)C(=O)OC)O)C)OC2=O)C
SMILES (Isomeric)	C/C/1=C\COC(=O)CCC(=O)OCC2=C3C[C@@H]4[C@]([C@@H]5C[C@@H]5[C@]4(COC1=O)O)([C@H]6[C@@]3(C\7=C8[C@]([C@@H]9C[C@@H]9[C@]8(C6)O)([C@H](C(=O)/C7=C(/C)\C(=O)OC)O)C)OC2=O)C
InChI	InChI=1S/C40H44O14/c1-16-8-9-51-26(41)6-7-27(42)52-14-18-19-12-24-36(3,20-10-23(20)39(24,49)15-53-33(16)45)25-13-38(48)22-11-21(22)37(4)31(38)29(40(19,25)54-35(18)47)28(30(43)32(37)44)17(2)34(46)50-5/h8,20-25,32,44,48-49H,6-7,9-15H2,1-5H3/b16-8+,28-17-/t20-,21-,22+,23+,24-,25+,32+,36+,37+,38+,39+,40+/m1/s1
InChI Key	ZVKZZRBORSKZLF-SOGHIHTMSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₄₀H₄₄O₁₄
Molecular Weight	748.80 g/mol
Exact Mass	748.27310607 g/mol
Topological Polar Surface Area (TPSA)	209.00 Å²
XlogP	-0.30
Atomic LogP (AlogP)	1.49
H-Bond Acceptor	14
H-Bond Donor	3
Rotatable Bonds	1

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	+	0.9743	97.43%
Caco-2	-	0.8377	83.77%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8383	83.83%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.8219	82.19%
OATP1B3 inhibitior	+	0.9690	96.90%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5521	55.21%
BSEP inhibitior	+	0.9382	93.82%
P-glycoprotein inhibitior	+	0.7799	77.99%
P-glycoprotein substrate	+	0.7150	71.50%
CYP3A4 substrate	+	0.7453	74.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9051	90.51%
CYP3A4 inhibition	-	0.8388	83.88%
CYP2C9 inhibition	-	0.8464	84.64%
CYP2C19 inhibition	-	0.9035	90.35%
CYP2D6 inhibition	-	0.9419	94.19%
CYP1A2 inhibition	-	0.8700	87.00%
CYP2C8 inhibition	+	0.7378	73.78%
CYP inhibitory promiscuity	-	0.9456	94.56%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Danger	0.5372	53.72%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9123	91.23%
Skin irritation	-	0.5633	56.33%
Skin corrosion	-	0.9348	93.48%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4131	41.31%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.5144	51.44%
skin sensitisation	-	0.8842	88.42%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.6295	62.95%
Acute Oral Toxicity (c)	I	0.3788	37.88%
Estrogen receptor binding	+	0.7982	79.82%
Androgen receptor binding	+	0.7508	75.08%
Thyroid receptor binding	-	0.5063	50.63%
Glucocorticoid receptor binding	+	0.7725	77.25%
Aromatase binding	+	0.7007	70.07%
PPAR gamma	+	0.7567	75.67%
Honey bee toxicity	-	0.6938	69.38%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9520	95.20%

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.37%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.17%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.71%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.51%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.01%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.11%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.16%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.99%	97.14%
CHEMBL2581	P07339	Cathepsin D	89.78%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.52%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.82%	82.69%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.70%	97.21%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.67%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.29%	97.09%
CHEMBL5028	O14672	ADAM10	85.03%	97.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.21%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	82.15%	94.73%
CHEMBL1871	P10275	Androgen Receptor	81.52%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.01%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.75%	91.19%
CHEMBL4073	P09237	Matrix metalloproteinase 7	80.55%	97.56%

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.

Actinidia chinensis var. deliciosa

Chloranthus henryi

Chloranthus multistachys

Chloranthus spicatus

Lepidium apetalum