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2-[6-[[4,7-Dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-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 759d9745-720d-4e08-8200-2a2139d9d850
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[6-[[4,7-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3CCC4(C5CCC6C7(CCC(C7C(CC6(C5(CC(C4C3(C)C)O)C)C)O)C(C)(C)OC8C(C(C(C(O8)CO)O)O)O)C)C)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3CCC4(C5CCC6C7(CCC(C7C(CC6(C5(CC(C4C3(C)C)O)C)C)O)C(C)(C)OC8C(C(C(C(O8)CO)O)O)O)C)C)O)O)O
InChI InChI=1S/C47H80O17/c1-20-30(51)33(54)36(57)40(60-20)62-25-19-59-39(35(56)32(25)53)63-28-13-15-45(7)27-11-10-26-44(6)14-12-21(43(4,5)64-41-37(58)34(55)31(52)24(18-48)61-41)29(44)22(49)16-46(26,8)47(27,9)17-23(50)38(45)42(28,2)3/h20-41,48-58H,10-19H2,1-9H3
InChI Key SEPDJVHPAGBBPB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H80O17
Molecular Weight 917.10 g/mol
Exact Mass 916.53955108 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 0.30
H-Bond Acceptor 17
H-Bond Donor 11
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[6-[[4,7-Dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-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 - 0.5073 50.73%
Caco-2 - 0.8839 88.39%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6483 64.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8394 83.94%
OATP1B3 inhibitior + 0.8916 89.16%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior - 0.6589 65.89%
P-glycoprotein inhibitior + 0.7516 75.16%
P-glycoprotein substrate - 0.5457 54.57%
CYP3A4 substrate + 0.7319 73.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8203 82.03%
CYP3A4 inhibition - 0.9558 95.58%
CYP2C9 inhibition - 0.8950 89.50%
CYP2C19 inhibition - 0.8957 89.57%
CYP2D6 inhibition - 0.9593 95.93%
CYP1A2 inhibition - 0.9207 92.07%
CYP2C8 inhibition + 0.6766 67.66%
CYP inhibitory promiscuity - 0.9729 97.29%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6776 67.76%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9042 90.42%
Skin irritation - 0.7045 70.45%
Skin corrosion - 0.9555 95.55%
Ames mutagenesis - 0.6370 63.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7399 73.99%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5887 58.87%
skin sensitisation - 0.9339 93.39%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.9540 95.40%
Acute Oral Toxicity (c) I 0.6587 65.87%
Estrogen receptor binding + 0.7541 75.41%
Androgen receptor binding + 0.7480 74.80%
Thyroid receptor binding - 0.5310 53.10%
Glucocorticoid receptor binding + 0.6610 66.10%
Aromatase binding + 0.6658 66.58%
PPAR gamma + 0.7589 75.89%
Honey bee toxicity - 0.6125 61.25%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7773 77.73%

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 98.40% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.97% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.39% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.29% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.21% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.58% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.29% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.58% 92.94%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.84% 97.36%
CHEMBL1937 Q92769 Histone deacetylase 2 89.11% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.75% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.36% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.97% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.24% 95.93%
CHEMBL3589 P55263 Adenosine kinase 86.94% 98.05%
CHEMBL1951 P21397 Monoamine oxidase A 85.70% 91.49%
CHEMBL220 P22303 Acetylcholinesterase 85.66% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.46% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 84.41% 95.38%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.35% 96.21%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.57% 97.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.93% 91.24%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.84% 95.83%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.99% 94.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.97% 97.86%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.78% 97.14%

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.
Glinus lotoides

Cross-Links

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PubChem 163037795
LOTUS LTS0236555
wikiData Q105251411