Cimicifugoside H-2

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	b910798e-83bd-4870-827b-e23f484ba9e6
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name	(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one
SMILES (Canonical)	CC(CC(=O)C(C(C)(C)O)O)C1C(=O)CC2(C1(CC(C34C2=CCC5C3(C4)CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)O)C)C
SMILES (Isomeric)	C[C@H](CC(=O)[C@@H](C(C)(C)O)O)[C@H]1C(=O)C[C@@]2([C@@]1(C[C@@H]([C@]34C2=CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C
InChI	InChI=1S/C35H54O10/c1-17(12-18(36)28(42)31(4,5)43)25-19(37)13-32(6)22-9-8-21-30(2,3)24(45-29-27(41)26(40)20(38)15-44-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-43H,8,10-16H2,1-7H3/t17-,20-,21+,23+,24+,25+,26+,27-,28+,29+,32+,33-,34-,35+/m1/s1
InChI Key	SUNYLGIAMKNXMN-GLWILYKISA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₅H₅₄O₁₀
Molecular Weight	634.80 g/mol
Exact Mass	634.37169792 g/mol
Topological Polar Surface Area (TPSA)	174.00 Å²
XlogP	0.80
Atomic LogP (AlogP)	2.05
H-Bond Acceptor	10
H-Bond Donor	6
Rotatable Bonds	7

Synonyms

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Cimicifugoside H 2

161097-77-4

Cimicifugoside H-2, (-)-

UNII-CS0JEH28E6

CS0JEH28E6

Cimicifugoside H2

(1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one

9,19-Cyclolanost-7-ene-16,23-dione, 11,24,25-trihydroxy-3-(beta-D-xylopyranosyloxy)-, (3beta,11beta,24R)-

CHEBI:184035

AKOS040760329

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	+	0.9095	90.95%
Caco-2	-	0.8323	83.23%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8396	83.96%
OATP2B1 inhibitior	-	0.5838	58.38%
OATP1B1 inhibitior	+	0.8149	81.49%
OATP1B3 inhibitior	+	0.9014	90.14%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6850	68.50%
BSEP inhibitior	-	0.5345	53.45%
P-glycoprotein inhibitior	+	0.7258	72.58%
P-glycoprotein substrate	+	0.6552	65.52%
CYP3A4 substrate	+	0.7321	73.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8595	85.95%
CYP3A4 inhibition	-	0.8377	83.77%
CYP2C9 inhibition	-	0.5794	57.94%
CYP2C19 inhibition	-	0.8623	86.23%
CYP2D6 inhibition	-	0.9355	93.55%
CYP1A2 inhibition	-	0.8091	80.91%
CYP2C8 inhibition	+	0.6510	65.10%
CYP inhibitory promiscuity	-	0.9158	91.58%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6952	69.52%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9255	92.55%
Skin irritation	-	0.5203	52.03%
Skin corrosion	-	0.9365	93.65%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7384	73.84%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.6320	63.20%
skin sensitisation	-	0.8840	88.40%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7588	75.88%
Acute Oral Toxicity (c)	III	0.5151	51.51%
Estrogen receptor binding	+	0.6407	64.07%
Androgen receptor binding	+	0.7755	77.55%
Thyroid receptor binding	-	0.5085	50.85%
Glucocorticoid receptor binding	+	0.6933	69.33%
Aromatase binding	+	0.6832	68.32%
PPAR gamma	+	0.6430	64.30%
Honey bee toxicity	-	0.7313	73.13%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9876	98.76%

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	99.92%	97.25%
CHEMBL2581	P07339	Cathepsin D	98.36%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.21%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.46%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.73%	91.07%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.64%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.91%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.42%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.51%	96.47%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.43%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.21%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.87%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.38%	93.04%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.22%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.88%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.62%	94.45%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.03%	90.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.02%	97.14%
CHEMBL4581	P52732	Kinesin-like protein 1	80.94%	93.18%
CHEMBL4208	P20618	Proteasome component C5	80.77%	90.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.75%	100.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.65%	95.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.48%	94.00%
CHEMBL5028	O14672	ADAM10	80.21%	97.50%

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.