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(4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,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-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 b482ded8-67d5-49e5-9c93-25e7aed791a1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,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-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)
SMILES (Isomeric)
InChI InChI=1S/C48H77NO16/c1-23(50)49-32-36(56)35(55)28(22-62-41-38(34(54)27(52)21-61-41)65-40-37(57)33(53)26(51)20-60-40)63-39(32)64-31-12-13-45(6)29(44(31,4)5)11-14-47(8)30(45)10-9-24-25-19-43(2,3)15-17-48(25,42(58)59)18-16-46(24,47)7/h9,25-41,51-57H,10-22H2,1-8H3,(H,49,50)(H,58,59)/t25-,26+,27-,28+,29-,30-,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1
InChI Key ZHJLYHABGRSKOY-SLZBTLRUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H77NO16
Molecular Weight 924.10 g/mol
Exact Mass 923.52423537 g/mol
Topological Polar Surface Area (TPSA) 263.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.13
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,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-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 - 0.8837 88.37%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7448 74.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.6889 68.89%
OATP1B3 inhibitior + 0.8857 88.57%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8026 80.26%
BSEP inhibitior + 0.8898 88.98%
P-glycoprotein inhibitior + 0.7537 75.37%
P-glycoprotein substrate - 0.5302 53.02%
CYP3A4 substrate + 0.7351 73.51%
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 + 0.7098 70.98%
CYP inhibitory promiscuity - 0.8828 88.28%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5112 51.12%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9057 90.57%
Skin irritation - 0.7189 71.89%
Skin corrosion - 0.9306 93.06%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7269 72.69%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.8346 83.46%
skin sensitisation - 0.8563 85.63%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7346 73.46%
Acute Oral Toxicity (c) III 0.6857 68.57%
Estrogen receptor binding + 0.8014 80.14%
Androgen receptor binding + 0.7271 72.71%
Thyroid receptor binding - 0.5589 55.89%
Glucocorticoid receptor binding + 0.7158 71.58%
Aromatase binding + 0.6667 66.67%
PPAR gamma + 0.7935 79.35%
Honey bee toxicity - 0.7086 70.86%
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 98.94% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.47% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.12% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.17% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.10% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.94% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 87.09% 92.50%
CHEMBL5028 O14672 ADAM10 86.86% 97.50%
CHEMBL2581 P07339 Cathepsin D 85.67% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.00% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.65% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.28% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.01% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 82.87% 91.19%
CHEMBL5957 P21589 5'-nucleotidase 82.27% 97.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.06% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.08% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 80.55% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.51% 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.
Pseudalbizzia subdimidiata

Cross-Links

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PubChem 163016327
LOTUS LTS0224672
wikiData Q105375794