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2-[4-Hydroxy-2-(hydroxymethyl)-6-[[4-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-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 83c0f059-f3a8-4bdd-ba93-24ad5b795f77
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4-hydroxy-2-(hydroxymethyl)-6-[[4-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-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)OC)CCC(C)COC9C(C(C(C(O9)CO)O)O)O
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)OC)CCC(C)COC9C(C(C(C(O9)CO)O)O)O
InChI InChI=1S/C52H86O22/c1-21(20-66-46-39(61)38(60)35(57)31(18-53)70-46)8-11-30-22(2)45-51(6)15-13-28-27(29(51)17-52(45,65-7)74-30)10-9-25-16-26(12-14-50(25,28)5)69-49-44(73-48-41(63)37(59)34(56)24(4)68-48)42(64)43(32(19-54)71-49)72-47-40(62)36(58)33(55)23(3)67-47/h9,21-24,26-49,53-64H,8,10-20H2,1-7H3
InChI Key QMCMDBCEJSQYEB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H86O22
Molecular Weight 1063.20 g/mol
Exact Mass 1062.56107437 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.33
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-Hydroxy-2-(hydroxymethyl)-6-[[4-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-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 + 0.7087 70.87%
Caco-2 - 0.8864 88.64%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7516 75.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8607 86.07%
OATP1B3 inhibitior + 0.9050 90.50%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.7870 78.70%
P-glycoprotein inhibitior + 0.7426 74.26%
P-glycoprotein substrate + 0.6778 67.78%
CYP3A4 substrate + 0.7464 74.64%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9573 95.73%
CYP2C9 inhibition - 0.9148 91.48%
CYP2C19 inhibition - 0.8976 89.76%
CYP2D6 inhibition - 0.9364 93.64%
CYP1A2 inhibition - 0.8921 89.21%
CYP2C8 inhibition + 0.7165 71.65%
CYP inhibitory promiscuity - 0.8927 89.27%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5259 52.59%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9040 90.40%
Skin irritation - 0.6120 61.20%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.9600 96.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8127 81.27%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9159 91.59%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8745 87.45%
Acute Oral Toxicity (c) I 0.4621 46.21%
Estrogen receptor binding + 0.8490 84.90%
Androgen receptor binding + 0.7483 74.83%
Thyroid receptor binding + 0.5807 58.07%
Glucocorticoid receptor binding + 0.7105 71.05%
Aromatase binding + 0.6860 68.60%
PPAR gamma + 0.7961 79.61%
Honey bee toxicity - 0.6329 63.29%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8970 89.70%

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 98.53% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.36% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.88% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.93% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.44% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.35% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.89% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.58% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.19% 89.05%
CHEMBL3401 O75469 Pregnane X receptor 90.88% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.13% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 89.02% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.02% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.78% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.09% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.07% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.36% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.09% 96.61%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.04% 98.05%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.44% 97.36%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.24% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.71% 93.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.39% 91.71%

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.
Solanum viarum

Cross-Links

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PubChem 74929233
LOTUS LTS0132882
wikiData Q105223909