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(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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 d4853b7b-9df2-48aa-a814-f49eaec05bf8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC(=O)NC1C(C(C(OC1OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CC(C6(C5CC(CC6)(C)C)C(=O)O)O)C)C)C)COC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)O)O
SMILES (Isomeric) CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(C[C@H]([C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)O)C)C)C)CO[C@@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O
InChI InChI=1S/C48H77NO17/c1-22(50)49-32-36(57)35(56)27(21-63-41-38(34(55)26(52)20-62-41)66-40-37(58)33(54)25(51)19-61-40)64-39(32)65-31-12-13-45(6)28(44(31,4)5)11-14-46(7)29(45)10-9-23-24-17-43(2,3)15-16-48(24,42(59)60)30(53)18-47(23,46)8/h9,24-41,51-58H,10-21H2,1-8H3,(H,49,50)(H,59,60)/t24-,25+,26-,27+,28-,29+,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,41+,45-,46+,47+,48+/m0/s1
InChI Key MLRZPRGBFKQPOT-DZVXEGERSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H77NO17
Molecular Weight 940.10 g/mol
Exact Mass 939.51914999 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.10
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5666 56.66%
Caco-2 - 0.8852 88.52%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7448 74.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7245 72.45%
OATP1B3 inhibitior + 0.8857 88.57%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8026 80.26%
BSEP inhibitior + 0.9178 91.78%
P-glycoprotein inhibitior + 0.7515 75.15%
P-glycoprotein substrate + 0.5545 55.45%
CYP3A4 substrate + 0.7389 73.89%
CYP2C9 substrate - 0.8153 81.53%
CYP2D6 substrate - 0.8736 87.36%
CYP3A4 inhibition - 0.9011 90.11%
CYP2C9 inhibition - 0.8972 89.72%
CYP2C19 inhibition - 0.8991 89.91%
CYP2D6 inhibition - 0.9528 95.28%
CYP1A2 inhibition - 0.9026 90.26%
CYP2C8 inhibition + 0.7155 71.55%
CYP inhibitory promiscuity - 0.8828 88.28%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5112 51.12%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9049 90.49%
Skin irritation - 0.7189 71.89%
Skin corrosion - 0.9306 93.06%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7352 73.52%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.7596 75.96%
skin sensitisation - 0.8563 85.63%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7940 79.40%
Acute Oral Toxicity (c) III 0.6857 68.57%
Estrogen receptor binding + 0.8135 81.35%
Androgen receptor binding + 0.7291 72.91%
Thyroid receptor binding - 0.5297 52.97%
Glucocorticoid receptor binding + 0.7232 72.32%
Aromatase binding + 0.6566 65.66%
PPAR gamma + 0.7991 79.91%
Honey bee toxicity - 0.7057 70.57%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6150 61.50%
Fish aquatic toxicity + 0.9507 95.07%

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 98.64% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.53% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.81% 94.45%
CHEMBL5028 O14672 ADAM10 89.14% 97.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.88% 97.36%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.04% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.70% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 85.60% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.49% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 84.23% 91.19%
CHEMBL5957 P21589 5'-nucleotidase 84.04% 97.78%
CHEMBL3401 O75469 Pregnane X receptor 83.03% 94.73%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.78% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.33% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.25% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.25% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.19% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.14% 89.00%

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.
Albizia procera

Cross-Links

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PubChem 162990602
LOTUS LTS0100330
wikiData Q105167021