Floralginsenoside Tb

Details

• Internal ID: 3bcd908e-30ad-4750-b6db-a211fe005cbd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2S)-5,5-dimethoxy-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(CCC(OC)OC)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1[C@H](C[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(CCC(OC)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)(C)C)O
• InChI: InChI=1S/C35H62O11/c1-31(2)23(39)10-12-32(3)22-15-19(37)25-18(9-13-33(25,4)34(22,5)16-20(38)29(31)32)35(6,14-11-24(43-7)44-8)46-30-28(42)27(41)26(40)21(17-36)45-30/h18-30,36-42H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,25-,26+,27-,28+,29-,30-,32+,33+,34+,35-/m0/s1
• InChI Key: QIUFBGKZPHXTFG-SMVHEGPUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₂O₁₁
• Molecular Weight: 658.90 g/mol
• Exact Mass: 658.42921279 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 9

Synonyms

• CHEMBL583832

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6366	63.66%
Caco-2	-	0.8527	85.27%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6584	65.84%
OATP2B1 inhibitior	-	0.8648	86.48%
OATP1B1 inhibitior	+	0.8566	85.66%
OATP1B3 inhibitior	+	0.8893	88.93%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.7292	72.92%
BSEP inhibitior	-	0.8847	88.47%
P-glycoprotein inhibitior	+	0.7145	71.45%
P-glycoprotein substrate	-	0.5365	53.65%
CYP3A4 substrate	+	0.7145	71.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8203	82.03%
CYP3A4 inhibition	-	0.8850	88.50%
CYP2C9 inhibition	-	0.8172	81.72%
CYP2C19 inhibition	-	0.8732	87.32%
CYP2D6 inhibition	-	0.9565	95.65%
CYP1A2 inhibition	-	0.8446	84.46%
CYP2C8 inhibition	+	0.5058	50.58%
CYP inhibitory promiscuity	-	0.9569	95.69%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7390	73.90%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9134	91.34%
Skin irritation	-	0.6951	69.51%
Skin corrosion	-	0.9524	95.24%
Ames mutagenesis	-	0.7769	77.69%
Human Ether-a-go-go-Related Gene inhibition	+	0.7757	77.57%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6369	63.69%
skin sensitisation	-	0.9207	92.07%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7627	76.27%
Acute Oral Toxicity (c)	I	0.4313	43.13%
Estrogen receptor binding	+	0.5628	56.28%
Androgen receptor binding	+	0.7364	73.64%
Thyroid receptor binding	-	0.5540	55.40%
Glucocorticoid receptor binding	+	0.6075	60.75%
Aromatase binding	+	0.6799	67.99%
PPAR gamma	+	0.6454	64.54%
Honey bee toxicity	-	0.6169	61.69%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.7299	72.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.99%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.53%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.00%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.87%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.33%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.11%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.00%	95.89%
CHEMBL2581	P07339	Cathepsin D	89.67%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.14%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.34%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.27%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.05%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.76%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.56%	86.33%
CHEMBL237	P41145	Kappa opioid receptor	87.06%	98.10%
CHEMBL2996	Q05655	Protein kinase C delta	86.16%	97.79%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.73%	100.00%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	85.53%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.41%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.06%	95.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.04%	92.86%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.97%	96.21%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.64%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	81.58%	95.38%
CHEMBL1871	P10275	Androgen Receptor	80.48%	96.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.14%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.11%	96.77%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 46224642
• NPASS: NPC43912