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(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,10R,12aS,14R,14aR,14bS)-8,10-dihydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-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 35879266-9e1b-4f43-b77f-967a8141e142
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,10R,12aS,14R,14aR,14bS)-8,10-dihydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(C(C6)O)(C)C)CO)O)C)OC)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
SMILES (Isomeric) C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3[C@@H](C=C5[C@]4(C[C@@H]([C@@]6([C@H]5CC([C@@H](C6)O)(C)C)CO)O)C)OC)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
InChI InChI=1S/C49H82O20/c1-21-31(56)38(68-41-36(61)34(59)32(57)25(17-50)65-41)39(69-42-37(62)35(60)33(58)26(18-51)66-42)43(64-21)67-30-10-11-45(4)27(46(30,5)19-52)9-12-47(6)40(45)24(63-8)13-22-23-14-44(2,3)28(54)16-49(23,20-53)29(55)15-48(22,47)7/h13,21,23-43,50-62H,9-12,14-20H2,1-8H3/t21-,23+,24-,25-,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36-,37-,38+,39-,40-,41+,42+,43+,45+,46+,47-,48-,49-/m1/s1
InChI Key UZGGFJILQOZPHW-KFJHZWLQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H82O20
Molecular Weight 991.20 g/mol
Exact Mass 990.53994500 g/mol
Topological Polar Surface Area (TPSA) 328.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -1.82
H-Bond Acceptor 20
H-Bond Donor 13
Rotatable Bonds 11

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-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,10R,12aS,14R,14aR,14bS)-8,10-dihydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-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 + 0.6944 69.44%
Caco-2 - 0.8940 89.40%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7695 76.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8203 82.03%
OATP1B3 inhibitior - 0.3159 31.59%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.6257 62.57%
P-glycoprotein inhibitior + 0.7514 75.14%
P-glycoprotein substrate - 0.5292 52.92%
CYP3A4 substrate + 0.7363 73.63%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8331 83.31%
CYP3A4 inhibition - 0.9419 94.19%
CYP2C9 inhibition - 0.8766 87.66%
CYP2C19 inhibition - 0.8778 87.78%
CYP2D6 inhibition - 0.9383 93.83%
CYP1A2 inhibition - 0.8917 89.17%
CYP2C8 inhibition + 0.6702 67.02%
CYP inhibitory promiscuity - 0.9651 96.51%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6205 62.05%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9050 90.50%
Skin irritation - 0.6726 67.26%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis - 0.7554 75.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7539 75.39%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6229 62.29%
skin sensitisation - 0.8831 88.31%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.7003 70.03%
Acute Oral Toxicity (c) III 0.6850 68.50%
Estrogen receptor binding + 0.7863 78.63%
Androgen receptor binding + 0.7425 74.25%
Thyroid receptor binding - 0.5527 55.27%
Glucocorticoid receptor binding + 0.6480 64.80%
Aromatase binding + 0.6495 64.95%
PPAR gamma + 0.7685 76.85%
Honey bee toxicity - 0.6468 64.68%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8511 85.11%

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 96.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.10% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.98% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.31% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.64% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.97% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.75% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.27% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.27% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.75% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.86% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.24% 95.50%

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.
Clinopodium chinense

Cross-Links

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PubChem 101685147
LOTUS LTS0276468
wikiData Q105282181