Shizukaol G

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	d674552d-89c6-4ded-a733-f1eb541412e1
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	methyl (2Z)-2-[(1S,9S,13E,18S,19S,21R,22S,23S,26S,28R,29S,30R,33R,36R)-9,18,30-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),13,25(37)-trien-32-ylidene]propanoate
SMILES (Canonical)	CC1=CCOC(=O)C(CC(=O)OCC2=C3CC4C(C5CC5C4(COC1=O)O)(C6C3(C7C8=C(C6)C9CC9C8(C(C(=O)C7=C(C)C(=O)OC)O)C)OC2=O)C)O
SMILES (Isomeric)	C/C/1=C\COC(=O)[C@H](CC(=O)OCC2=C3C[C@@H]4[C@]([C@@H]5C[C@@H]5[C@]4(COC1=O)O)([C@H]6[C@@]3([C@@H]\7C8=C(C6)[C@H]9C[C@H]9[C@@]8([C@H](C(=O)/C7=C(/C)\C(=O)OC)O)C)OC2=O)C)O
InChI	InChI=1S/C40H44O14/c1-15-6-7-51-36(48)24(41)12-27(42)52-13-19-21-11-25-37(3,22-10-23(22)39(25,49)14-53-33(15)45)26-9-18-17-8-20(17)38(4)29(18)30(40(21,26)54-35(19)47)28(31(43)32(38)44)16(2)34(46)50-5/h6,17,20,22-26,30,32,41,44,49H,7-14H2,1-5H3/b15-6+,28-16-/t17-,20-,22-,23+,24+,25-,26+,30+,32+,37+,38+,39+,40+/m1/s1
InChI Key	VQIMOHFODDGHOJ-XEQPTWOZSA-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	0.20
Atomic LogP (AlogP)	1.35
H-Bond Acceptor	14
H-Bond Donor	3
Rotatable Bonds	1

Synonyms

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165171-11-9

CHEMBL4097122

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	+	0.9784	97.84%
Caco-2	-	0.8459	84.59%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7949	79.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8385	83.85%
OATP1B3 inhibitior	+	0.9636	96.36%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9210	92.10%
P-glycoprotein inhibitior	+	0.7779	77.79%
P-glycoprotein substrate	+	0.7793	77.93%
CYP3A4 substrate	+	0.7401	74.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9051	90.51%
CYP3A4 inhibition	-	0.7738	77.38%
CYP2C9 inhibition	-	0.8730	87.30%
CYP2C19 inhibition	-	0.9044	90.44%
CYP2D6 inhibition	-	0.9451	94.51%
CYP1A2 inhibition	-	0.8922	89.22%
CYP2C8 inhibition	+	0.7321	73.21%
CYP inhibitory promiscuity	-	0.9273	92.73%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.4823	48.23%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9127	91.27%
Skin irritation	-	0.6167	61.67%
Skin corrosion	-	0.9398	93.98%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4392	43.92%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.5856	58.56%
skin sensitisation	-	0.8467	84.67%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.9469	94.69%
Acute Oral Toxicity (c)	I	0.5089	50.89%
Estrogen receptor binding	+	0.8251	82.51%
Androgen receptor binding	+	0.7652	76.52%
Thyroid receptor binding	-	0.5072	50.72%
Glucocorticoid receptor binding	+	0.7837	78.37%
Aromatase binding	+	0.7118	71.18%
PPAR gamma	+	0.7709	77.09%
Honey bee toxicity	-	0.5989	59.89%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9675	96.75%

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.92%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.81%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.97%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.98%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.67%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.16%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.73%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.63%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.50%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.11%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.63%	99.23%
CHEMBL5028	O14672	ADAM10	87.57%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.76%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.49%	93.03%
CHEMBL2996	Q05655	Protein kinase C delta	85.27%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.28%	100.00%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	83.83%	88.84%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.78%	96.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.12%	91.07%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.82%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	80.86%	94.73%

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 spicatus

Lepidium apetalum

Sarcandra glabra