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(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,6aR,6bS,8R,11R,14bS)-8-hydroxy-11-(2-hydroxyethyl)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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 93016415-f2b5-4513-8a6f-40c8940146cf
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,6aR,6bS,8R,11R,14bS)-8-hydroxy-11-(2-hydroxyethyl)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H80O19/c1-23-32(56)39(67-43-40(36(60)34(58)27(20-52)65-43)68-41-37(61)35(59)33(57)26(19-51)64-41)38(62)42(63-23)66-31-10-11-45(3)28(46(31,4)21-53)9-12-47(5)29(45)8-7-24-25-17-44(2,15-16-50)13-14-49(25,22-54)30(55)18-48(24,47)6/h7-8,23,26-43,50-62H,9-22H2,1-6H3/t23-,26-,27-,28?,29?,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41+,42+,43+,44+,45+,46+,47-,48-,49?/m1/s1
InChI Key IMTGLMLLKOOUQM-YOSAWNMDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H80O19
Molecular Weight 973.10 g/mol
Exact Mass 972.52938032 g/mol
Topological Polar Surface Area (TPSA) 318.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -1.13
H-Bond Acceptor 19
H-Bond Donor 13
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,6aR,6bS,8R,11R,14bS)-8-hydroxy-11-(2-hydroxyethyl)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6424 64.24%
Caco-2 - 0.8837 88.37%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7385 73.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8186 81.86%
OATP1B3 inhibitior - 0.3237 32.37%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8368 83.68%
P-glycoprotein inhibitior + 0.7431 74.31%
P-glycoprotein substrate + 0.5456 54.56%
CYP3A4 substrate + 0.7375 73.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8401 84.01%
CYP3A4 inhibition - 0.9379 93.79%
CYP2C9 inhibition - 0.9272 92.72%
CYP2C19 inhibition - 0.9131 91.31%
CYP2D6 inhibition - 0.9462 94.62%
CYP1A2 inhibition - 0.9012 90.12%
CYP2C8 inhibition + 0.7483 74.83%
CYP inhibitory promiscuity - 0.9640 96.40%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6241 62.41%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9051 90.51%
Skin irritation - 0.5950 59.50%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7566 75.66%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.8000 80.00%
skin sensitisation - 0.9137 91.37%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.6169 61.69%
Acute Oral Toxicity (c) III 0.6207 62.07%
Estrogen receptor binding + 0.7984 79.84%
Androgen receptor binding + 0.7397 73.97%
Thyroid receptor binding - 0.5429 54.29%
Glucocorticoid receptor binding + 0.6845 68.45%
Aromatase binding + 0.6611 66.11%
PPAR gamma + 0.7836 78.36%
Honey bee toxicity - 0.6634 66.34%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6550 65.50%
Fish aquatic toxicity + 0.8895 88.95%

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 98.66% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.05% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.44% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.37% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.96% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.18% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.61% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.44% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 86.19% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.95% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.42% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.23% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.18% 89.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.04% 98.46%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.39% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.99% 95.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.48% 95.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.39% 92.78%

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.
Bupleurum scorzonerifolium

Cross-Links

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PubChem 6325953
NPASS NPC215293