Wilformine

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	0dfdde86-1c17-4f9d-8fa2-4bd58fcd6aa2
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name	[(1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
SMILES (Canonical)	CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
SMILES (Isomeric)	C[C@H]1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
InChI	InChI=1S/C38H47NO18/c1-17-12-13-25-24(11-10-14-39-25)34(47)50-15-35(8)26-27(51-19(3)41)31(54-22(6)44)37(16-49-18(2)40)32(55-23(7)45)28(52-20(4)42)30(56-33(17)46)36(9,48)38(37,57-35)29(26)53-21(5)43/h10-11,14,17,26-32,48H,12-13,15-16H2,1-9H3/t17-,26+,27+,28-,29+,30-,31+,32-,35-,36-,37+,38-/m0/s1
InChI Key	QIHHQEWWGMEJTH-VWEYKOQISA-N
Popularity	6 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₈H₄₇NO₁₈
Molecular Weight	805.80 g/mol
Exact Mass	805.27931365 g/mol
Topological Polar Surface Area (TPSA)	253.00 Å²
XlogP	0.50
Atomic LogP (AlogP)	0.86
H-Bond Acceptor	19
H-Bond Donor	1
Rotatable Bonds	7

Synonyms

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Euonine

41758-69-4

C38H47NO18

C38-H47-N-O18

CHEMBL443712

CHEBI:132386

HY-N10681

(8alpha)-8-(Acetyloxy)-8-deoxoevonimine

CS-0633921

Q27225550

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	+	0.8926	89.26%
Caco-2	-	0.8390	83.90%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6200	62.00%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.8555	85.55%
OATP1B3 inhibitior	+	0.9110	91.10%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9729	97.29%
P-glycoprotein inhibitior	+	0.8318	83.18%
P-glycoprotein substrate	+	0.6790	67.90%
CYP3A4 substrate	+	0.7123	71.23%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8826	88.26%
CYP3A4 inhibition	-	0.8451	84.51%
CYP2C9 inhibition	-	0.7636	76.36%
CYP2C19 inhibition	-	0.7663	76.63%
CYP2D6 inhibition	-	0.9475	94.75%
CYP1A2 inhibition	-	0.6664	66.64%
CYP2C8 inhibition	+	0.7015	70.15%
CYP inhibitory promiscuity	-	0.7114	71.14%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5304	53.04%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9012	90.12%
Skin irritation	-	0.7921	79.21%
Skin corrosion	-	0.9322	93.22%
Ames mutagenesis	-	0.6370	63.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4408	44.08%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8729	87.29%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.7567	75.67%
Acute Oral Toxicity (c)	III	0.5474	54.74%
Estrogen receptor binding	+	0.7996	79.96%
Androgen receptor binding	+	0.7335	73.35%
Thyroid receptor binding	+	0.6081	60.81%
Glucocorticoid receptor binding	+	0.7072	70.72%
Aromatase binding	+	0.6553	65.53%
PPAR gamma	+	0.7746	77.46%
Honey bee toxicity	-	0.7652	76.52%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.6835	68.35%

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	98.41%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.56%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.25%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.46%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.92%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.36%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.17%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	93.69%	91.49%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	89.96%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.30%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.91%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.86%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.60%	95.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.66%	81.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.01%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.77%	95.89%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.68%	96.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.49%	97.09%
CHEMBL5028	O14672	ADAM10	81.48%	97.50%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.07%	93.10%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.96%	92.62%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.73%	94.42%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.28%	92.94%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.20%	93.00%

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.

Tripterygium wilfordii