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(3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-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 b07b1271-27a2-4139-85e7-9d8488642075
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-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/C43H69NO14/c1-20(45)44-30-33(51)32(50)24(19-56-36-34(52)31(49)23(46)18-55-36)57-35(30)58-29-12-13-40(6)25(39(29,4)5)11-14-41(7)26(40)10-9-21-22-15-38(2,3)27(47)17-43(22,37(53)54)28(48)16-42(21,41)8/h9,22-36,46-52H,10-19H2,1-8H3,(H,44,45)(H,53,54)/t22-,23-,24+,25-,26+,27-,28+,29-,30+,31-,32+,33+,34+,35-,36-,40-,41+,42+,43+/m0/s1
InChI Key QKFYNNDXDDJFOQ-OZVWKUOPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H69NO14
Molecular Weight 824.00 g/mol
Exact Mass 823.47180587 g/mol
Topological Polar Surface Area (TPSA) 245.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.61
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-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 - 0.8841 88.41%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7448 74.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7384 73.84%
OATP1B3 inhibitior + 0.8857 88.57%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8026 80.26%
BSEP inhibitior + 0.7444 74.44%
P-glycoprotein inhibitior + 0.7603 76.03%
P-glycoprotein substrate + 0.5631 56.31%
CYP3A4 substrate + 0.7372 73.72%
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 + 0.7310 73.10%
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 - 0.9098 90.98%
Skin irritation - 0.7189 71.89%
Skin corrosion - 0.9306 93.06%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6791 67.91%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.6394 63.94%
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 - 0.7790 77.90%
Acute Oral Toxicity (c) III 0.6857 68.57%
Estrogen receptor binding + 0.7585 75.85%
Androgen receptor binding + 0.7320 73.20%
Thyroid receptor binding - 0.6008 60.08%
Glucocorticoid receptor binding + 0.7056 70.56%
Aromatase binding + 0.6806 68.06%
PPAR gamma + 0.7619 76.19%
Honey bee toxicity - 0.7138 71.38%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6350 63.50%
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 98.07% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.45% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 90.33% 90.17%
CHEMBL5028 O14672 ADAM10 88.48% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.16% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 87.32% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.03% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.02% 97.09%
CHEMBL2581 P07339 Cathepsin D 82.86% 98.95%
CHEMBL5957 P21589 5'-nucleotidase 82.75% 97.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.59% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.05% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 81.87% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.26% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.21% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.02% 89.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10509669
LOTUS LTS0154402
wikiData Q105223082