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2-[4-Hydroxy-6-[[4-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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 b1eafe8f-4eea-4e20-bfee-6cabaeaa184f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4-hydroxy-6-[[4-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(OC2(C1C3(CCC4C(C3C2)CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)CCC(C)CO
SMILES (Isomeric) CC1C(OC2(C1C3(CCC4C(C3C2)CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)CCC(C)CO
InChI InChI=1S/C45H74O17/c1-19(17-46)7-10-28-20(2)39-44(6)14-12-26-25(27(44)16-45(39,55)62-28)9-8-23-15-24(11-13-43(23,26)5)58-42-38(61-41-35(53)33(51)31(49)22(4)57-41)36(54)37(29(18-47)59-42)60-40-34(52)32(50)30(48)21(3)56-40/h8,19-22,24-42,46-55H,7,9-18H2,1-6H3
InChI Key JTCWXISSLCZBQV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H74O17
Molecular Weight 887.10 g/mol
Exact Mass 886.49260089 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.20
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-Hydroxy-6-[[4-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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 + 0.7571 75.71%
Caco-2 - 0.8913 89.13%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8895 88.95%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8974 89.74%
P-glycoprotein inhibitior + 0.7343 73.43%
P-glycoprotein substrate + 0.6451 64.51%
CYP3A4 substrate + 0.7382 73.82%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8336 83.36%
CYP3A4 inhibition - 0.9268 92.68%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.6655 66.55%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9138 91.38%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8036 80.36%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8993 89.93%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8492 84.92%
Androgen receptor binding + 0.7110 71.10%
Thyroid receptor binding - 0.5503 55.03%
Glucocorticoid receptor binding + 0.5527 55.27%
Aromatase binding + 0.6749 67.49%
PPAR gamma + 0.7587 75.87%
Honey bee toxicity - 0.6782 67.82%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5050 50.50%
Fish aquatic toxicity + 0.9176 91.76%

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
CHEMBL226 P30542 Adenosine A1 receptor 98.27% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.98% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.52% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.11% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.10% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.68% 100.00%
CHEMBL2581 P07339 Cathepsin D 92.47% 98.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.54% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.06% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.95% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.83% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.50% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.10% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.36% 97.36%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.87% 98.05%
CHEMBL1937 Q92769 Histone deacetylase 2 83.83% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.77% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.26% 93.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.84% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.87% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 80.17% 94.73%

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.
Tribulus terrestris

Cross-Links

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PubChem 163075815
LOTUS LTS0213627
wikiData Q105134713