Pseudojervine

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	89126178-4c20-4c39-a2d1-c2241a31e0e5
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name	(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
SMILES (Canonical)	CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)OC7C(C(C(C(O7)CO)O)O)O)C)NC1
SMILES (Isomeric)	C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)NC1
InChI	InChI=1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,22+,23+,25+,26-,27+,29-,30+,31+,32-,33-/m0/s1
InChI Key	HYDDDNUKNMMWBD-VPLHBGEQSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₃H₄₉NO₈
Molecular Weight	587.70 g/mol
Exact Mass	587.34581752 g/mol
Topological Polar Surface Area (TPSA)	138.00 Å²
XlogP	1.30
Atomic LogP (AlogP)	2.01
H-Bond Acceptor	9
H-Bond Donor	5
Rotatable Bonds	3

Synonyms

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36069-05-3

Jervin-3-glucoside

Pseudojervin

O-beta-D-Glucopyranosyljervine

UNII-6ZVR3FG6VQ

6ZVR3FG6VQ

BRN 0072750

JERVINE, 3-beta-(D-GLUCOPYRANOSYLOXY)-

Veratraman-11-one, 17,23-epoxy-3-(beta-D-glucopyranosyloxy)-, (3-beta,23-beta)-

(2'R,3S,3'R,3a'S,6aS,6bS,6'S,7a'R,11aS,11bR)-3',6',10,11b-Tetramethyl-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,3,3a',4,4',5',6,6a,6b,6',7,7',7a',8,11a,11b-hexadecahydro-3'H-spiro[benzo[a]fluorene-9,2'-furo[3,2

There are more than 10 synonyms. If you wish to see them all click here.

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	+	0.5947	59.47%
Caco-2	-	0.8434	84.34%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6960	69.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8403	84.03%
OATP1B3 inhibitior	+	0.9166	91.66%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5056	50.56%
P-glycoprotein inhibitior	+	0.6509	65.09%
P-glycoprotein substrate	+	0.5401	54.01%
CYP3A4 substrate	+	0.7229	72.29%
CYP2C9 substrate	-	0.7978	79.78%
CYP2D6 substrate	-	0.8575	85.75%
CYP3A4 inhibition	-	0.9844	98.44%
CYP2C9 inhibition	-	0.9257	92.57%
CYP2C19 inhibition	-	0.9112	91.12%
CYP2D6 inhibition	-	0.9387	93.87%
CYP1A2 inhibition	-	0.8956	89.56%
CYP2C8 inhibition	+	0.6719	67.19%
CYP inhibitory promiscuity	-	0.8327	83.27%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.4451	44.51%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9383	93.83%
Skin irritation	-	0.6693	66.93%
Skin corrosion	-	0.9271	92.71%
Ames mutagenesis	-	0.6707	67.07%
Human Ether-a-go-go-Related Gene inhibition	+	0.7536	75.36%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8493	84.93%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.4602	46.02%
Acute Oral Toxicity (c)	III	0.6791	67.91%
Estrogen receptor binding	+	0.7178	71.78%
Androgen receptor binding	+	0.7272	72.72%
Thyroid receptor binding	-	0.6027	60.27%
Glucocorticoid receptor binding	+	0.6317	63.17%
Aromatase binding	+	0.6554	65.54%
PPAR gamma	+	0.5500	55.00%
Honey bee toxicity	-	0.6524	65.24%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8388	83.88%

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.31%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.91%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.79%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.69%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.00%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	93.76%	89.05%
CHEMBL226	P30542	Adenosine A1 receptor	92.96%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	92.68%	94.75%
CHEMBL4072	P07858	Cathepsin B	91.32%	93.67%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.78%	92.94%
CHEMBL2581	P07339	Cathepsin D	89.45%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.15%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.63%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.40%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.09%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.71%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.71%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.36%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.10%	86.33%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.97%	85.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.64%	97.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.62%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.80%	92.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.59%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	80.75%	94.73%
CHEMBL255	P29275	Adenosine A2b receptor	80.45%	98.59%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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