Albiziasaponin A

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	45c7df7e-719e-4a01-a011-db9c39041993
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	(1R,2R,4S,5R,8R,10S,13R,14R,18S,21S)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
SMILES (Canonical)	CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C26CC1OC6=O)O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(CO9)O)O)O)O)O)O)C)C
SMILES (Isomeric)	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@]56[C@H]4CC([C@H](C5)OC6=O)(C)C)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O
InChI	InChI=1S/C46H72O17/c1-41(2)14-21-20-8-9-26-43(5)12-11-28(42(3,4)25(43)10-13-44(26,6)45(20,7)15-27(49)46(21)16-29(41)62-40(46)56)61-38-35(55)33(53)32(52)24(60-38)19-59-39-36(31(51)23(48)18-58-39)63-37-34(54)30(50)22(47)17-57-37/h8,21-39,47-55H,9-19H2,1-7H3/t21-,22+,23-,24+,25-,26+,27+,28-,29-,30-,31-,32+,33-,34+,35+,36+,37-,38-,39-,43-,44+,45+,46+/m0/s1
InChI Key	PVLIPPHITNPLBJ-XSLOFZTCSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₆H₇₂O₁₇
Molecular Weight	897.10 g/mol
Exact Mass	896.47695082 g/mol
Topological Polar Surface Area (TPSA)	264.00 Å²
XlogP	0.60
Atomic LogP (AlogP)	0.41
H-Bond Acceptor	17
H-Bond Donor	9
Rotatable Bonds	7

Synonyms

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PROSAPOGENIN 3

CHEMBL491529

SCHEMBL2121797

(1R,2R,4S,5R,8R,10S,13R,14R,18S,21S)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-Dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one

164178-24-9

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	+	0.8887	88.87%
Caco-2	-	0.8920	89.20%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8322	83.22%
OATP2B1 inhibitior	-	0.8808	88.08%
OATP1B1 inhibitior	+	0.7903	79.03%
OATP1B3 inhibitior	+	0.8675	86.75%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8000	80.00%
P-glycoprotein inhibitior	+	0.7507	75.07%
P-glycoprotein substrate	-	0.5233	52.33%
CYP3A4 substrate	+	0.7384	73.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8554	85.54%
CYP3A4 inhibition	-	0.9355	93.55%
CYP2C9 inhibition	-	0.7849	78.49%
CYP2C19 inhibition	-	0.8690	86.90%
CYP2D6 inhibition	-	0.9296	92.96%
CYP1A2 inhibition	-	0.8852	88.52%
CYP2C8 inhibition	+	0.6828	68.28%
CYP inhibitory promiscuity	-	0.9360	93.60%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5493	54.93%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9082	90.82%
Skin irritation	-	0.5358	53.58%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7202	72.02%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6822	68.22%
skin sensitisation	-	0.8843	88.43%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7995	79.95%
Acute Oral Toxicity (c)	III	0.5590	55.90%
Estrogen receptor binding	+	0.7932	79.32%
Androgen receptor binding	+	0.7382	73.82%
Thyroid receptor binding	-	0.5271	52.71%
Glucocorticoid receptor binding	+	0.7160	71.60%
Aromatase binding	+	0.6363	63.63%
PPAR gamma	+	0.7911	79.11%
Honey bee toxicity	-	0.6677	66.77%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5650	56.50%
Fish aquatic toxicity	+	0.9784	97.84%

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	96.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.38%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.11%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	92.23%	94.75%
CHEMBL1871	P10275	Androgen Receptor	92.18%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.18%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.87%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.28%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.74%	97.36%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.37%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.08%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.07%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.58%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	85.58%	92.50%
CHEMBL226	P30542	Adenosine A1 receptor	85.55%	95.93%
CHEMBL5957	P21589	5'-nucleotidase	85.34%	97.78%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.75%	92.62%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.37%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.00%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.47%	97.14%

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.