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2-[6-[14-[4-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-4,5-dihydroxy-2-methyloxan-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 27d46d94-45ff-4a1e-bdea-efe1a7ad3436
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[6-[14-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H88O28/c1-18-17-73-56(48(72)44(18)80-51-43(71)39(67)45(21(4)76-51)81-49-41(69)37(65)33(61)19(2)74-49)27(14-57)32-28(84-56)13-26-24-8-7-22-11-23(60)12-31(55(22,6)25(24)9-10-54(26,32)5)79-53-47(83-50-42(70)38(66)34(62)20(3)75-50)46(36(64)30(16-59)78-53)82-52-40(68)35(63)29(15-58)77-52/h7,19-21,23-53,57-72H,1,8-17H2,2-6H3
InChI Key RTYUSHDNAHVYKF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H88O28
Molecular Weight 1209.30 g/mol
Exact Mass 1208.54621215 g/mol
Topological Polar Surface Area (TPSA) 434.00 Ų
XlogP -5.10
Atomic LogP (AlogP) -5.64
H-Bond Acceptor 28
H-Bond Donor 16
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[6-[14-[4-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-4,5-dihydroxy-2-methyloxan-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 + 0.7345 73.45%
Caco-2 - 0.8811 88.11%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6911 69.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8489 84.89%
OATP1B3 inhibitior + 0.8909 89.09%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9175 91.75%
P-glycoprotein inhibitior + 0.7423 74.23%
P-glycoprotein substrate + 0.6765 67.65%
CYP3A4 substrate + 0.7575 75.75%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9006 90.06%
CYP2C9 inhibition - 0.9010 90.10%
CYP2C19 inhibition - 0.9027 90.27%
CYP2D6 inhibition - 0.9335 93.35%
CYP1A2 inhibition - 0.8983 89.83%
CYP2C8 inhibition + 0.7978 79.78%
CYP inhibitory promiscuity - 0.9325 93.25%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5433 54.33%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9015 90.15%
Skin irritation + 0.5100 51.00%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.7764 77.64%
Human Ether-a-go-go-Related Gene inhibition + 0.8293 82.93%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7070 70.70%
skin sensitisation - 0.9094 90.94%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.6465 64.65%
Acute Oral Toxicity (c) I 0.5214 52.14%
Estrogen receptor binding + 0.8324 83.24%
Androgen receptor binding + 0.7504 75.04%
Thyroid receptor binding + 0.5869 58.69%
Glucocorticoid receptor binding + 0.7518 75.18%
Aromatase binding + 0.6762 67.62%
PPAR gamma + 0.8157 81.57%
Honey bee toxicity - 0.5509 55.09%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9570 95.70%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.15% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.18% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.04% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.74% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.98% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.29% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.26% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.88% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.12% 96.61%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.78% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.98% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.02% 94.45%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.36% 97.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.25% 95.89%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 82.33% 98.46%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.57% 93.04%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.51% 93.56%
CHEMBL1871 P10275 Androgen Receptor 81.45% 96.43%
CHEMBL221 P23219 Cyclooxygenase-1 80.97% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 80.68% 94.73%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.44% 92.94%

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.
Trillium erectum

Cross-Links

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PubChem 163030913
LOTUS LTS0212203
wikiData Q105245498