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(3R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-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 f8c35581-34b5-427d-93cd-c8999c0aa475
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (3R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-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)
SMILES (Isomeric)
InChI InChI=1S/C41H64O13/c1-36(2)16-21-20-8-9-25-38(5)12-11-27(53-34-32(30(47)29(46)23(18-42)52-34)54-33-31(48)28(45)22(43)19-51-33)37(3,4)24(38)10-13-40(25,7)39(20,6)14-15-41(21,35(49)50)17-26(36)44/h8,21,23-34,42,44-48H,9-19H2,1-7H3,(H,49,50)/t21-,23+,24-,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,38-,39+,40+,41+/m0/s1
InChI Key OQFQTSZKLZDAOM-PWPGNPRHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O13
Molecular Weight 764.90 g/mol
Exact Mass 764.43469209 g/mol
Topological Polar Surface Area (TPSA) 213.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.70
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-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 + 0.7601 76.01%
Caco-2 - 0.8814 88.14%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 0.8740 87.40%
OATP1B1 inhibitior + 0.7256 72.56%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior - 0.4691 46.91%
P-glycoprotein inhibitior + 0.7716 77.16%
P-glycoprotein substrate - 0.6604 66.04%
CYP3A4 substrate + 0.7310 73.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8806 88.06%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.6610 66.10%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9137 91.37%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4046 40.46%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7249 72.49%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7132 71.32%
Androgen receptor binding + 0.7341 73.41%
Thyroid receptor binding - 0.6533 65.33%
Glucocorticoid receptor binding + 0.6577 65.77%
Aromatase binding + 0.6569 65.69%
PPAR gamma + 0.7287 72.87%
Honey bee toxicity - 0.7099 70.99%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6450 64.50%
Fish aquatic toxicity + 0.9585 95.85%

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 95.70% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.89% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.09% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.08% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.24% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.18% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 88.76% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.43% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.63% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.46% 99.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.84% 96.77%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.81% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.69% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.35% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.46% 94.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.67% 99.23%

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.
Astragalus corniculatus

Cross-Links

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PubChem 163023811
LOTUS LTS0222102
wikiData Q105196762