Floralginsenoside Tb

Details

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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

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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

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CHEMBL583832

2D Structure

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2D Structure of Floralginsenoside Tb

3D Structure

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ADMET Properties (via admetSAR 2)

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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

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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
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

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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.
Panax ginseng

Cross-Links

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PubChem 46224642
NPASS NPC43912