26-Deoxycimicifugoside

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	a340f109-4602-4b95-9522-aaa27ce98509
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name	[(1R,1'S,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate
SMILES (Canonical)	CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CC=C7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C
SMILES (Isomeric)	C[C@@H]1C[C@@]2([C@H]3[C@](O3)(CO2)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C
InChI	InChI=1S/C37H54O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h9,18,20-22,24-30,39-41H,8,10-17H2,1-7H3/t18-,20-,21+,22+,24+,25-,26+,27+,28-,29+,30-,32+,33-,34-,35-,36+,37+/m1/s1
InChI Key	PBKJAWKRZRAQQO-YTGDHQJGSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₃₇H₅₄O₁₀
Molecular Weight	658.80 g/mol
Exact Mass	658.37169792 g/mol
Topological Polar Surface Area (TPSA)	136.00 Å²
XlogP	3.10
Atomic LogP (AlogP)	3.63
H-Bond Acceptor	10
H-Bond Donor	3
Rotatable Bonds	3

Synonyms

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214146-75-5

9H7XN615A3

UNII-9H7XN615A3

7,8-Didehydro-27-deoxyactein

26-DEOXYCIMICIFUGOSIDE, (-)-

beta-D-Xylopyranoside, (3beta,12beta,16beta,23S,24R,25R)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-9,19-cyclolanost-7-en-3-yl

[(1R,1'S,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate

HY-N5088

AKOS040760206

MS-31005

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	+	0.8998	89.98%
Caco-2	-	0.8365	83.65%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8008	80.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8084	80.84%
OATP1B3 inhibitior	+	0.9215	92.15%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.4707	47.07%
P-glycoprotein inhibitior	+	0.7718	77.18%
P-glycoprotein substrate	+	0.6193	61.93%
CYP3A4 substrate	+	0.7398	73.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8782	87.82%
CYP3A4 inhibition	-	0.9159	91.59%
CYP2C9 inhibition	-	0.7537	75.37%
CYP2C19 inhibition	-	0.8516	85.16%
CYP2D6 inhibition	-	0.9171	91.71%
CYP1A2 inhibition	-	0.8445	84.45%
CYP2C8 inhibition	+	0.7594	75.94%
CYP inhibitory promiscuity	-	0.9533	95.33%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5465	54.65%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9201	92.01%
Skin irritation	-	0.6037	60.37%
Skin corrosion	-	0.9291	92.91%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4454	44.54%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.8506	85.06%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.5789	57.89%
Acute Oral Toxicity (c)	III	0.4495	44.95%
Estrogen receptor binding	-	0.5729	57.29%
Androgen receptor binding	+	0.7695	76.95%
Thyroid receptor binding	-	0.5808	58.08%
Glucocorticoid receptor binding	+	0.7135	71.35%
Aromatase binding	+	0.7026	70.26%
PPAR gamma	+	0.6765	67.65%
Honey bee toxicity	-	0.6985	69.85%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5795	57.95%
Fish aquatic toxicity	+	0.9773	97.73%

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	98.61%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.70%	91.11%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	90.45%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	89.03%	91.19%
CHEMBL2581	P07339	Cathepsin D	88.33%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.02%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.41%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.28%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.54%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.48%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	85.50%	92.50%
CHEMBL5028	O14672	ADAM10	84.86%	97.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.80%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.99%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.90%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.36%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.27%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.60%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.81%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.33%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.42%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.08%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.03%	95.89%

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.