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2-[[11-Hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-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 f57c937b-896c-4aaa-890b-e6aae465cd78
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[[11-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1(C)O)CO)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)O)C
SMILES (Isomeric) CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1(C)O)CO)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)O)C
InChI InChI=1S/C36H62O8/c1-20-26-21-8-9-24-32(4)12-11-25(44-30-29(41)28(40)27(39)22(18-37)43-30)31(2,3)23(32)10-13-34(24,6)33(21,5)14-16-36(26,19-38)17-15-35(20,7)42/h20-30,37-42H,8-19H2,1-7H3
InChI Key GYAKKQMOODEHPL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H62O8
Molecular Weight 622.90 g/mol
Exact Mass 622.44446893 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.02
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[11-Hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-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 - 0.4789 47.89%
Caco-2 - 0.8353 83.53%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6916 69.16%
OATP2B1 inhibitior - 0.5790 57.90%
OATP1B1 inhibitior + 0.8772 87.72%
OATP1B3 inhibitior + 0.8580 85.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.8764 87.64%
P-glycoprotein inhibitior + 0.6991 69.91%
P-glycoprotein substrate - 0.8004 80.04%
CYP3A4 substrate + 0.7176 71.76%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.8352 83.52%
CYP3A4 inhibition - 0.9066 90.66%
CYP2C9 inhibition - 0.8732 87.32%
CYP2C19 inhibition - 0.8512 85.12%
CYP2D6 inhibition - 0.9623 96.23%
CYP1A2 inhibition - 0.8682 86.82%
CYP2C8 inhibition + 0.5616 56.16%
CYP inhibitory promiscuity - 0.9753 97.53%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7269 72.69%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9132 91.32%
Skin irritation - 0.7471 74.71%
Skin corrosion - 0.9596 95.96%
Ames mutagenesis - 0.7654 76.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7029 70.29%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.8487 84.87%
skin sensitisation - 0.9208 92.08%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.7713 77.13%
Acute Oral Toxicity (c) III 0.4982 49.82%
Estrogen receptor binding + 0.5615 56.15%
Androgen receptor binding + 0.7346 73.46%
Thyroid receptor binding - 0.5818 58.18%
Glucocorticoid receptor binding - 0.4743 47.43%
Aromatase binding + 0.6148 61.48%
PPAR gamma + 0.5953 59.53%
Honey bee toxicity - 0.6606 66.06%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.7871 78.71%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.14% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.85% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.67% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.97% 96.61%
CHEMBL204 P00734 Thrombin 90.33% 96.01%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.65% 92.94%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 89.58% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.01% 91.11%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.32% 96.21%
CHEMBL2996 Q05655 Protein kinase C delta 88.23% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.00% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.89% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.65% 95.50%
CHEMBL220 P22303 Acetylcholinesterase 85.31% 94.45%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.66% 89.05%
CHEMBL237 P41145 Kappa opioid receptor 83.18% 98.10%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.11% 91.24%
CHEMBL2581 P07339 Cathepsin D 82.77% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.23% 86.33%
CHEMBL3589 P55263 Adenosine kinase 81.98% 98.05%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.89% 92.86%
CHEMBL226 P30542 Adenosine A1 receptor 81.19% 95.93%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.12% 95.83%
CHEMBL233 P35372 Mu opioid receptor 80.97% 97.93%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.92% 95.36%

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.
Eclipta prostrata

Cross-Links

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PubChem 162864181
LOTUS LTS0173315
wikiData Q105023488