ardisiamamilloside H

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	85adb64e-16e2-4ab8-bb73-2b443eecb934
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(1S,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2S,3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
SMILES (Canonical)	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)O)OC4CCC5(C(C4(C)C)CCC6(C5CCC78C6(CC(=O)C9(C7CC(CC9)(C)C=O)CO8)C)C)C)CO)O)O)O)O)O
SMILES (Isomeric)	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@@]78[C@@H]9C[C@@](CC[C@]9(CO7)C(=O)C[C@]8([C@@]6(CC[C@H]5C4(C)C)C)C)(C)C=O)C)CO)O)O)O)O)O
InChI	InChI=1S/C47H74O17/c1-22-30(51)33(54)36(57)39(60-22)64-37-34(55)31(52)23(18-48)61-40(37)62-24-19-58-38(35(56)32(24)53)63-29-10-11-43(5)25(41(29,2)3)8-12-44(6)26(43)9-13-47-27-16-42(4,20-49)14-15-46(27,21-59-47)28(50)17-45(44,47)7/h20,22-27,29-40,48,51-57H,8-19,21H2,1-7H3/t22-,23+,24-,25-,26+,27+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,42-,43-,44+,45-,46+,47-/m0/s1
InChI Key	LDHINNKHMNWJCX-LOFXXVTMSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₇H₇₄O₁₇
Molecular Weight	911.10 g/mol
Exact Mass	910.49260089 g/mol
Topological Polar Surface Area (TPSA)	261.00 Å²
XlogP	0.60
Atomic LogP (AlogP)	0.88
H-Bond Acceptor	17
H-Bond Donor	8
Rotatable Bonds	8

Synonyms

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CHEMBL429197

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	-	0.4798	47.98%
Caco-2	-	0.8820	88.20%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8095	80.95%
OATP2B1 inhibitior	-	0.8779	87.79%
OATP1B1 inhibitior	+	0.7819	78.19%
OATP1B3 inhibitior	+	0.9262	92.62%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.8147	81.47%
P-glycoprotein inhibitior	+	0.7473	74.73%
P-glycoprotein substrate	+	0.5462	54.62%
CYP3A4 substrate	+	0.7470	74.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8543	85.43%
CYP3A4 inhibition	-	0.9231	92.31%
CYP2C9 inhibition	-	0.8305	83.05%
CYP2C19 inhibition	-	0.8485	84.85%
CYP2D6 inhibition	-	0.9577	95.77%
CYP1A2 inhibition	-	0.9089	90.89%
CYP2C8 inhibition	+	0.7275	72.75%
CYP inhibitory promiscuity	-	0.9601	96.01%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6517	65.17%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9065	90.65%
Skin irritation	-	0.7158	71.58%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6887	68.87%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.9335	93.35%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5647	56.47%
Acute Oral Toxicity (c)	I	0.4820	48.20%
Estrogen receptor binding	+	0.7758	77.58%
Androgen receptor binding	+	0.7534	75.34%
Thyroid receptor binding	-	0.5488	54.88%
Glucocorticoid receptor binding	+	0.6903	69.03%
Aromatase binding	+	0.6401	64.01%
PPAR gamma	+	0.7798	77.98%
Honey bee toxicity	-	0.5557	55.57%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9393	93.93%

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.81%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	95.18%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.19%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.90%	98.95%
CHEMBL3524	P56524	Histone deacetylase 4	90.87%	92.97%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.39%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.92%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.61%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.17%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.89%	96.61%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.11%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.06%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.63%	90.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.41%	92.94%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.80%	97.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.32%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.79%	95.83%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.23%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.12%	99.17%

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.

Lotus corniculatus subsp. corniculatus