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(2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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 b3eb8ac4-7aa7-425f-899a-3e60b5504249
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H64O13/c1-19(2)20-10-15-41(36(49)50)17-16-39(6)21(26(20)41)8-9-24-38(5)13-12-25(37(3,4)23(38)11-14-40(24,39)7)52-35-32(29(45)28(44)31(53-35)33(47)48)54-34-30(46)27(43)22(42)18-51-34/h20-32,34-35,42-46H,1,8-18H2,2-7H3,(H,47,48)(H,49,50)/t20-,21+,22+,23-,24+,25-,26+,27-,28-,29-,30+,31-,32+,34-,35+,38-,39+,40+,41-/m0/s1
InChI Key XYJCCFXORKGKBP-CRMFQGSTSA-N
Popularity 0 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 5.30
Atomic LogP (AlogP) 3.47
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 7

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-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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 + 0.8561 85.61%
Caco-2 - 0.8850 88.50%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8244 82.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8483 84.83%
OATP1B3 inhibitior + 0.8591 85.91%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7058 70.58%
BSEP inhibitior - 0.6159 61.59%
P-glycoprotein inhibitior + 0.7532 75.32%
P-glycoprotein substrate - 0.5804 58.04%
CYP3A4 substrate + 0.7337 73.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.8410 84.10%
CYP2C9 inhibition - 0.8086 80.86%
CYP2C19 inhibition - 0.9039 90.39%
CYP2D6 inhibition - 0.9434 94.34%
CYP1A2 inhibition - 0.8860 88.60%
CYP2C8 inhibition + 0.7407 74.07%
CYP inhibitory promiscuity - 0.9664 96.64%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6416 64.16%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9108 91.08%
Skin irritation + 0.5412 54.12%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6817 68.17%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.8672 86.72%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8844 88.44%
Acute Oral Toxicity (c) III 0.4351 43.51%
Estrogen receptor binding + 0.7252 72.52%
Androgen receptor binding + 0.7488 74.88%
Thyroid receptor binding - 0.6420 64.20%
Glucocorticoid receptor binding + 0.6405 64.05%
Aromatase binding + 0.6585 65.85%
PPAR gamma + 0.7300 73.00%
Honey bee toxicity - 0.6016 60.16%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9901 99.01%

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
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 92.83% 91.83%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.20% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 89.81% 91.19%
CHEMBL233 P35372 Mu opioid receptor 89.63% 97.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.55% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.78% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.59% 94.45%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 87.47% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.09% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.00% 86.33%
CHEMBL2581 P07339 Cathepsin D 86.95% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.62% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.95% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 84.77% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.21% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.12% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.88% 95.89%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.56% 82.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.52% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.40% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.27% 97.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.24% 100.00%
CHEMBL5028 O14672 ADAM10 82.98% 97.50%
CHEMBL1951 P21397 Monoamine oxidase A 82.93% 91.49%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.19% 94.33%
CHEMBL4302 P08183 P-glycoprotein 1 80.63% 92.98%

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 102593737
LOTUS LTS0234179
wikiData Q105344513