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(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-4-carboxy-2,8-dihydroxy-8a-[(2S,3R,4S,5S,6R)-5-hydroxy-6-methyl-3,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxycarbonyl-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]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-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 082c6c2e-ab01-4f3a-a5a7-a6e8ea024d41
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-4-carboxy-2,8-dihydroxy-8a-[(2S,3R,4S,5S,6R)-5-hydroxy-6-methyl-3,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxycarbonyl-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]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H94O29/c1-20-30(63)34(67)39(72)48(80-20)84-42-33(66)23(4)83-52(45(42)87-50-41(74)36(69)32(65)22(3)82-50)89-54(79)60-16-15-55(5,6)17-25(60)24-11-12-27-56(7)18-26(61)46(59(10,53(77)78)28(56)13-14-57(27,8)58(24,9)19-29(60)62)88-51-44(38(71)37(70)43(85-51)47(75)76)86-49-40(73)35(68)31(64)21(2)81-49/h11,20-23,25-46,48-52,61-74H,12-19H2,1-10H3,(H,75,76)(H,77,78)/t20-,21-,22-,23+,25-,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,48-,49-,50-,51-,52-,56+,57+,58+,59-,60+/m0/s1
InChI Key QHDDQPQNQVJTGA-JROXJZJASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H94O29
Molecular Weight 1279.40 g/mol
Exact Mass 1278.58807696 g/mol
Topological Polar Surface Area (TPSA) 467.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -3.00
H-Bond Acceptor 27
H-Bond Donor 16
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-4-carboxy-2,8-dihydroxy-8a-[(2S,3R,4S,5S,6R)-5-hydroxy-6-methyl-3,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxycarbonyl-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]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-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 + 0.8930 89.30%
Caco-2 - 0.8701 87.01%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8083 80.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7907 79.07%
OATP1B3 inhibitior - 0.2824 28.24%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5179 51.79%
BSEP inhibitior + 0.9165 91.65%
P-glycoprotein inhibitior + 0.7459 74.59%
P-glycoprotein substrate + 0.5385 53.85%
CYP3A4 substrate + 0.7197 71.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8786 87.86%
CYP3A4 inhibition - 0.7383 73.83%
CYP2C9 inhibition - 0.8875 88.75%
CYP2C19 inhibition - 0.9224 92.24%
CYP2D6 inhibition - 0.9442 94.42%
CYP1A2 inhibition - 0.9036 90.36%
CYP2C8 inhibition + 0.7357 73.57%
CYP inhibitory promiscuity - 0.9736 97.36%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5990 59.90%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8980 89.80%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9225 92.25%
Ames mutagenesis - 0.8554 85.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7638 76.38%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.7319 73.19%
skin sensitisation - 0.8190 81.90%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8422 84.22%
Acute Oral Toxicity (c) IV 0.4944 49.44%
Estrogen receptor binding + 0.7299 72.99%
Androgen receptor binding + 0.7531 75.31%
Thyroid receptor binding + 0.6507 65.07%
Glucocorticoid receptor binding + 0.8018 80.18%
Aromatase binding + 0.6208 62.08%
PPAR gamma + 0.8217 82.17%
Honey bee toxicity - 0.7133 71.33%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9830 98.30%

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 98.62% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.26% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.14% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.01% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.83% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.18% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.85% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.17% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 83.89% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.85% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.38% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.30% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.90% 91.07%

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.
Herniaria fontanesii

Cross-Links

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PubChem 102445800
LOTUS LTS0218996
wikiData Q105220864