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2-[[3,12-dihydroxy-4,4,8,10-tetramethyl-17-[2-methyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]methoxy]-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 683c6ab4-0373-4ff4-993c-111e10e3e89c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[[3,12-dihydroxy-4,4,8,10-tetramethyl-17-[2-methyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H72O15/c1-37(2)24-9-13-40(6)25(39(24,5)12-10-26(37)46)16-21(45)28-20(8-15-42(28,40)19-53-35-33(51)31(49)29(47)22(17-43)54-35)41(7)14-11-27(56-41)38(3,4)57-36-34(52)32(50)30(48)23(18-44)55-36/h20-36,43-52H,8-19H2,1-7H3
InChI Key IFSYASKMVRUNPP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H72O15
Molecular Weight 817.00 g/mol
Exact Mass 816.48712159 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.33
H-Bond Acceptor 15
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[3,12-dihydroxy-4,4,8,10-tetramethyl-17-[2-methyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]methoxy]-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 + 0.6445 64.45%
Caco-2 - 0.8744 87.44%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7384 73.84%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8510 85.10%
OATP1B3 inhibitior + 0.9365 93.65%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.7908 79.08%
P-glycoprotein inhibitior + 0.7644 76.44%
P-glycoprotein substrate - 0.6392 63.92%
CYP3A4 substrate + 0.7415 74.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8278 82.78%
CYP3A4 inhibition - 0.9134 91.34%
CYP2C9 inhibition - 0.8836 88.36%
CYP2C19 inhibition - 0.8938 89.38%
CYP2D6 inhibition - 0.9488 94.88%
CYP1A2 inhibition - 0.9271 92.71%
CYP2C8 inhibition + 0.6952 69.52%
CYP inhibitory promiscuity - 0.9430 94.30%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6251 62.51%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9064 90.64%
Skin irritation - 0.7136 71.36%
Skin corrosion - 0.9502 95.02%
Ames mutagenesis - 0.7508 75.08%
Human Ether-a-go-go-Related Gene inhibition + 0.7706 77.06%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.5821 58.21%
skin sensitisation - 0.9311 93.11%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.8261 82.61%
Acute Oral Toxicity (c) I 0.7469 74.69%
Estrogen receptor binding + 0.6158 61.58%
Androgen receptor binding + 0.7533 75.33%
Thyroid receptor binding - 0.5866 58.66%
Glucocorticoid receptor binding + 0.6133 61.33%
Aromatase binding + 0.6423 64.23%
PPAR gamma + 0.7000 70.00%
Honey bee toxicity - 0.6659 66.59%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8453 84.53%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.76% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.70% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.68% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 96.56% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.47% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 95.28% 89.05%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.57% 96.21%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.12% 91.11%
CHEMBL4302 P08183 P-glycoprotein 1 91.16% 92.98%
CHEMBL259 P32245 Melanocortin receptor 4 90.41% 95.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.25% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.39% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.30% 95.89%
CHEMBL1871 P10275 Androgen Receptor 86.36% 96.43%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.10% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.81% 95.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.04% 82.69%
CHEMBL237 P41145 Kappa opioid receptor 84.91% 98.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.81% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.74% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 84.72% 94.75%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.08% 95.58%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.29% 96.90%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.49% 91.03%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.12% 96.77%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.89% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.81% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.40% 92.50%
CHEMBL5028 O14672 ADAM10 80.33% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.31% 95.89%

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.
Corchorus olitorius

Cross-Links

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PubChem 14683240
LOTUS LTS0247273
wikiData Q105112367