Porsapogenin 7

Details

• Internal ID: 9966d5b1-707c-449f-8287-e174a9f40f6f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[[(1R,2R,4S,5R,8R,10S,13R,14R,18S,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl]oxy]oxan-3-yl]acetamide
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C78C6CC(C(C7)OC8=O)(C)C)O)C)C)C)NC(=O)C)O)O)OC9C(C(C(CO9)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@H]([C@]78[C@H]6CC([C@H](C7)OC8=O)(C)C)O)C)C)C)NC(=O)C)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O
• InChI: InChI=1S/C49H77NO17/c1-21-33(54)37(58)39(67-41-38(59)34(55)25(52)19-61-41)42(63-21)62-20-26-35(56)36(57)32(50-22(2)51)40(64-26)65-30-13-14-46(7)27(45(30,5)6)12-15-47(8)28(46)11-10-23-24-16-44(3,4)31-18-49(24,43(60)66-31)29(53)17-48(23,47)9/h10,21,24-42,52-59H,11-20H2,1-9H3,(H,50,51)/t21-,24+,25-,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36-,37+,38-,39-,40+,41+,42-,46+,47-,48-,49-/m1/s1
• InChI Key: LCXRMFCNJMQRKG-FYPPXOAGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₇NO₁₇
• Molecular Weight: 952.10 g/mol
• Exact Mass: 951.51914999 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.94
• H-Bond Acceptor: 17
• H-Bond Donor: 9
• Rotatable Bonds: 8

Synonyms

• CHEMBL501565

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6782	67.82%
Caco-2	-	0.8829	88.29%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7187	71.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7513	75.13%
OATP1B3 inhibitior	+	0.9244	92.44%
MATE1 inhibitior	-	0.9454	94.54%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9246	92.46%
P-glycoprotein inhibitior	+	0.7527	75.27%
P-glycoprotein substrate	+	0.6692	66.92%
CYP3A4 substrate	+	0.7480	74.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.9155	91.55%
CYP2C9 inhibition	-	0.8542	85.42%
CYP2C19 inhibition	-	0.8654	86.54%
CYP2D6 inhibition	-	0.9461	94.61%
CYP1A2 inhibition	-	0.8902	89.02%
CYP2C8 inhibition	+	0.7515	75.15%
CYP inhibitory promiscuity	-	0.8232	82.32%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4697	46.97%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9043	90.43%
Skin irritation	-	0.7037	70.37%
Skin corrosion	-	0.9229	92.29%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7243	72.43%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.6287	62.87%
skin sensitisation	-	0.8511	85.11%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8081	80.81%
Acute Oral Toxicity (c)	III	0.6424	64.24%
Estrogen receptor binding	+	0.8005	80.05%
Androgen receptor binding	+	0.7434	74.34%
Thyroid receptor binding	+	0.5205	52.05%
Glucocorticoid receptor binding	+	0.7725	77.25%
Aromatase binding	+	0.6642	66.42%
PPAR gamma	+	0.8123	81.23%
Honey bee toxicity	-	0.6508	65.08%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5350	53.50%
Fish aquatic toxicity	+	0.9689	96.89%

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	98.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.41%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.62%	97.36%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.50%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.94%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.84%	95.93%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.07%	95.71%
CHEMBL5255	O00206	Toll-like receptor 4	86.70%	92.50%
CHEMBL2581	P07339	Cathepsin D	86.61%	98.95%
CHEMBL5957	P21589	5'-nucleotidase	86.16%	97.78%
CHEMBL5028	O14672	ADAM10	86.05%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.96%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.85%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.64%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.58%	95.56%
CHEMBL1871	P10275	Androgen Receptor	85.42%	96.43%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.79%	94.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.06%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	83.24%	94.73%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.48%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.31%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	81.06%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.88%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	80.37%	91.19%

Plants that contains it

• Albizia adianthifolia
• Albizia julibrissin

Cross-Links

• PubChem: 44566621
• NPASS: NPC172365
• LOTUS: LTS0000716
• wikiData: Q105150049