Clematernoside H

Details

• Internal ID: 55f08d2f-5b2e-468a-be41-cd6aa15f7b5d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C104H162O55/c1-37-56(111)64(119)72(127)87(141-37)140-36-51-82(154-92-74(129)66(121)60(115)45(29-105)144-92)70(125)78(133)93(150-51)157-84-63(118)46(30-106)145-97(86(84)152-55(110)19-14-40-12-15-41(136-11)16-13-40)155-81-48(32-108)147-91(77(132)69(81)124)148-50-35-139-89(71(126)62(50)117)156-83-58(113)39(3)143-95(79(83)134)158-85-59(114)44(109)33-137-96(85)151-54-21-22-101(8)52(100(54,6)7)20-23-103(10)53(101)18-17-42-43-28-99(4,5)24-26-104(43,27-25-102(42,103)9)98(135)159-94-75(130)67(122)61(116)49(149-94)34-138-88-76(131)68(123)80(47(31-107)146-88)153-90-73(128)65(120)57(112)38(2)142-90/h12-17,19,37-39,43-54,56-97,105-109,111-134H,18,20-36H2,1-11H3/b19-14+/t37-,38-,39-,43-,44-,45+,46+,47+,48+,49+,50+,51+,52-,53+,54-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66-,67-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84-,85+,86+,87+,88+,89-,90-,91-,92-,93-,94-,95-,96-,97-,101-,102+,103+,104-/m0/s1
• InChI Key: SEUHVUWAOJGITK-CTUFXZMSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀₄H₁₆₂O₅₅
• Molecular Weight: 2292.40 g/mol
• Exact Mass: 2291.9913141 g/mol
• Topological Polar Surface Area (TPSA): 842.00 Ų
• XlogP: -8.20
• Atomic LogP (AlogP): -10.63
• H-Bond Acceptor: 55
• H-Bond Donor: 29
• Rotatable Bonds: 32

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8498	84.98%
Caco-2	-	0.8580	85.80%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.7899	78.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8079	80.79%
OATP1B3 inhibitior	-	0.2743	27.43%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9389	93.89%
P-glycoprotein inhibitior	+	0.7423	74.23%
P-glycoprotein substrate	+	0.6995	69.95%
CYP3A4 substrate	+	0.7576	75.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8675	86.75%
CYP3A4 inhibition	-	0.7267	72.67%
CYP2C9 inhibition	-	0.8290	82.90%
CYP2C19 inhibition	-	0.8146	81.46%
CYP2D6 inhibition	-	0.9263	92.63%
CYP1A2 inhibition	-	0.7939	79.39%
CYP2C8 inhibition	+	0.8518	85.18%
CYP inhibitory promiscuity	-	0.9582	95.82%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5897	58.97%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.8959	89.59%
Skin irritation	-	0.6958	69.58%
Skin corrosion	-	0.9434	94.34%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7815	78.15%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.8375	83.75%
skin sensitisation	-	0.8854	88.54%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.9773	97.73%
Acute Oral Toxicity (c)	III	0.5833	58.33%
Estrogen receptor binding	+	0.5609	56.09%
Androgen receptor binding	+	0.7638	76.38%
Thyroid receptor binding	+	0.7563	75.63%
Glucocorticoid receptor binding	+	0.8208	82.08%
Aromatase binding	+	0.7474	74.74%
PPAR gamma	+	0.8185	81.85%
Honey bee toxicity	-	0.5989	59.89%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9767	97.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.78%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.19%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.75%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.24%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.32%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.30%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.96%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.34%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.03%	89.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.60%	95.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.43%	96.00%
CHEMBL226	P30542	Adenosine A1 receptor	89.31%	95.93%
CHEMBL2581	P07339	Cathepsin D	87.70%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.56%	99.17%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.53%	85.30%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.48%	96.77%
CHEMBL4581	P52732	Kinesin-like protein 1	85.86%	93.18%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.34%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.27%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.86%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.05%	86.92%
CHEMBL4208	P20618	Proteasome component C5	84.04%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.81%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.69%	94.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.55%	92.62%

Plants that contains it

• Clematis terniflora

Cross-Links

• PubChem: 100928196
• LOTUS: LTS0243396
• wikiData: Q105251516