2-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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	1e2f847a-465b-4a50-bc99-f3d67ec56b51
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name	2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)	CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC18CCC(CO8)CO
SMILES (Isomeric)	CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC18CCC(CO8)CO
InChI	InChI=1S/C39H62O13/c1-18-28-26(52-39(18)12-7-20(15-40)17-47-39)14-25-23-6-5-21-13-22(8-10-37(21,3)24(23)9-11-38(25,28)4)49-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)19(2)48-35/h5,18-20,22-36,40-46H,6-17H2,1-4H3
InChI Key	HPDZYSWVGJDTQF-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₉H₆₂O₁₃
Molecular Weight	738.90 g/mol
Exact Mass	738.41904203 g/mol
Topological Polar Surface Area (TPSA)	197.00 Å²
XlogP	1.80
Atomic LogP (AlogP)	1.36
H-Bond Acceptor	13
H-Bond Donor	7
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	+	0.7196	71.96%
Caco-2	-	0.8841	88.41%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7739	77.39%
OATP2B1 inhibitior	-	0.8679	86.79%
OATP1B1 inhibitior	+	0.8847	88.47%
OATP1B3 inhibitior	+	0.8663	86.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.7153	71.53%
P-glycoprotein inhibitior	+	0.7002	70.02%
P-glycoprotein substrate	+	0.5489	54.89%
CYP3A4 substrate	+	0.7443	74.43%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9460	94.60%
CYP2C9 inhibition	-	0.9118	91.18%
CYP2C19 inhibition	-	0.9113	91.13%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	-	0.8848	88.48%
CYP2C8 inhibition	+	0.7681	76.81%
CYP inhibitory promiscuity	-	0.8774	87.74%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5291	52.91%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9253	92.53%
Skin irritation	-	0.5662	56.62%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7831	78.31%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.9476	94.76%
skin sensitisation	-	0.9240	92.40%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8855	88.55%
Acute Oral Toxicity (c)	III	0.4459	44.59%
Estrogen receptor binding	+	0.8136	81.36%
Androgen receptor binding	+	0.7086	70.86%
Thyroid receptor binding	-	0.5939	59.39%
Glucocorticoid receptor binding	-	0.5080	50.80%
Aromatase binding	+	0.6747	67.47%
PPAR gamma	+	0.6700	67.00%
Honey bee toxicity	-	0.6106	61.06%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9442	94.42%

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	98.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.26%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.76%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.59%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.52%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.81%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.25%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.99%	89.00%
CHEMBL1914	P06276	Butyrylcholinesterase	88.57%	95.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.06%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.95%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	87.54%	91.49%
CHEMBL2581	P07339	Cathepsin D	86.62%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.90%	94.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.92%	93.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.28%	89.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.15%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.06%	94.08%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.51%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.25%	94.45%
CHEMBL237	P41145	Kappa opioid receptor	81.18%	98.10%
CHEMBL5028	O14672	ADAM10	80.83%	97.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.83%	97.36%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.62%	91.24%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.43%	94.62%

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.