Tomentoside IV

Details

• Internal ID: ccfd8e1c-2bf3-4a0f-883f-5aeb9444d8cd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1S,4R,5R,6R,8S,10S,12S,13S,15S,16R,18S,21R)-18-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8-ethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-15-yl] acetate
• SMILES (Canonical): CCOC1CC(C2C(O1)CC3(C2(CCC45C3CC(C6C4(C5)CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C)C)C)C
• SMILES (Isomeric): CCO[C@@H]1C[C@H]([C@H]2[C@@H](O1)C[C@@]3([C@@]2(CC[C@]45[C@H]3C[C@@H]([C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC(=O)C)C)C)C
• InChI: InChI=1S/C42H68O15/c1-8-51-27-13-19(2)28-22(53-27)15-40(7)25-14-21(52-20(3)45)35-38(4,5)26(9-10-42(35)18-41(25,42)12-11-39(28,40)6)56-37-34(32(49)30(47)24(17-44)55-37)57-36-33(50)31(48)29(46)23(16-43)54-36/h19,21-37,43-44,46-50H,8-18H2,1-7H3/t19-,21+,22+,23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,39-,40+,41+,42-/m1/s1
• InChI Key: AFGNEPCEEXSUHM-KRMPTZDASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₈O₁₅
• Molecular Weight: 813.00 g/mol
• Exact Mass: 812.45582146 g/mol
• Topological Polar Surface Area (TPSA): 223.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 1.37
• H-Bond Acceptor: 15
• H-Bond Donor: 7
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6794	67.94%
Caco-2	-	0.8889	88.89%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7097	70.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8316	83.16%
OATP1B3 inhibitior	+	0.9004	90.04%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6318	63.18%
P-glycoprotein inhibitior	+	0.7532	75.32%
P-glycoprotein substrate	+	0.5174	51.74%
CYP3A4 substrate	+	0.7351	73.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8746	87.46%
CYP3A4 inhibition	-	0.9078	90.78%
CYP2C9 inhibition	-	0.7507	75.07%
CYP2C19 inhibition	-	0.8009	80.09%
CYP2D6 inhibition	-	0.9447	94.47%
CYP1A2 inhibition	-	0.8668	86.68%
CYP2C8 inhibition	+	0.7014	70.14%
CYP inhibitory promiscuity	-	0.9217	92.17%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6939	69.39%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9116	91.16%
Skin irritation	-	0.7290	72.90%
Skin corrosion	-	0.9469	94.69%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7370	73.70%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.6800	68.00%
skin sensitisation	-	0.9134	91.34%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.6381	63.81%
Acute Oral Toxicity (c)	III	0.3720	37.20%
Estrogen receptor binding	+	0.7506	75.06%
Androgen receptor binding	+	0.7467	74.67%
Thyroid receptor binding	-	0.6273	62.73%
Glucocorticoid receptor binding	+	0.6256	62.56%
Aromatase binding	+	0.6559	65.59%
PPAR gamma	+	0.7282	72.82%
Honey bee toxicity	-	0.6078	60.78%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5355	53.55%
Fish aquatic toxicity	+	0.9311	93.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.18%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.78%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.44%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.16%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.35%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.36%	96.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.83%	92.94%
CHEMBL5255	O00206	Toll-like receptor 4	90.60%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.58%	86.33%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	88.66%	82.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.64%	96.61%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.13%	91.24%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.01%	98.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.81%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.72%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.24%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	87.05%	91.19%
CHEMBL220	P22303	Acetylcholinesterase	86.95%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.59%	94.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.40%	85.14%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.11%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.38%	89.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.15%	89.50%
CHEMBL2581	P07339	Cathepsin D	83.59%	98.95%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.15%	95.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.92%	94.80%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.21%	99.17%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.38%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.33%	96.21%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.26%	92.86%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.99%	92.62%
CHEMBL226	P30542	Adenosine A1 receptor	80.79%	95.93%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.70%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.46%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	80.31%	98.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101346220
• LOTUS: LTS0029201
• wikiData: Q104911195