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TR-saponin B

Table of Contents

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 4c58e710-cb8d-4367-9bbf-35b0b32c6b9c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[7,8-dihydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbutanoyloxy)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
SMILES (Canonical) CCC(C)C(=O)OC1C(C(CC2C1(C(C(C3(C2=CCC4C3(CCC5C4(CCC(C5(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)C(=CC)C
SMILES (Isomeric) CCC(C)C(=O)OC1C(C(CC2C1(C(C(C3(C2=CCC4C3(CCC5C4(CCC(C5(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C\C)/C
InChI InChI=1S/C52H80O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12,14,24,26-40,44-45,53-60H,13,15-22H2,1-11H3,(H,61,62)/b23-12-
InChI Key LRIKDQQTBDULPI-FMCGGJTJSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C52H80O20
Molecular Weight 1025.20 g/mol
Exact Mass 1024.52429494 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 1.67
H-Bond Acceptor 19
H-Bond Donor 9
Rotatable Bonds 12

Synonyms

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CHEBI:189882
6-[[7,8-dihydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbutanoyloxy)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

2D Structure

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2D Structure of TR-saponin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8486 84.86%
Caco-2 - 0.8681 86.81%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8402 84.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7976 79.76%
OATP1B3 inhibitior - 0.2667 26.67%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9475 94.75%
P-glycoprotein inhibitior + 0.7501 75.01%
P-glycoprotein substrate + 0.6777 67.77%
CYP3A4 substrate + 0.7421 74.21%
CYP2C9 substrate - 0.7978 79.78%
CYP2D6 substrate - 0.8976 89.76%
CYP3A4 inhibition - 0.6672 66.72%
CYP2C9 inhibition - 0.8535 85.35%
CYP2C19 inhibition - 0.8773 87.73%
CYP2D6 inhibition - 0.9365 93.65%
CYP1A2 inhibition - 0.9080 90.80%
CYP2C8 inhibition + 0.7783 77.83%
CYP inhibitory promiscuity - 0.9618 96.18%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5811 58.11%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9007 90.07%
Skin irritation - 0.6058 60.58%
Skin corrosion - 0.9414 94.14%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7389 73.89%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6743 67.43%
skin sensitisation - 0.8978 89.78%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.8053 80.53%
Acute Oral Toxicity (c) III 0.6959 69.59%
Estrogen receptor binding + 0.7651 76.51%
Androgen receptor binding + 0.7606 76.06%
Thyroid receptor binding + 0.5925 59.25%
Glucocorticoid receptor binding + 0.8139 81.39%
Aromatase binding + 0.6484 64.84%
PPAR gamma + 0.8375 83.75%
Honey bee toxicity - 0.6784 67.84%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9475 94.75%

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 99.16% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.45% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.04% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.14% 90.17%
CHEMBL2581 P07339 Cathepsin D 94.72% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.22% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.77% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.23% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.22% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.89% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 88.58% 95.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.39% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.08% 97.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.17% 94.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.13% 96.61%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.08% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.64% 96.77%
CHEMBL5028 O14672 ADAM10 84.73% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.97% 96.90%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.00% 97.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.81% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.70% 89.00%
CHEMBL4208 P20618 Proteasome component C5 81.33% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.00% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 80.79% 91.19%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.32% 92.78%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.30% 93.56%

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.
Camellia sinensis

Cross-Links

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PubChem 131751713
LOTUS LTS0270453
wikiData Q105156149