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2-[[10,14-Dihydroxy-16-(hydroxymethyl)-15-[5-hydroxy-6-methyl-6-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]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 fb63d130-60fd-41fa-a14b-5f563a57363e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 2-[[10,14-dihydroxy-16-(hydroxymethyl)-15-[5-hydroxy-6-methyl-6-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(CCC(C(C)(C)OC1C(C(C(CO1)O)O)O)O)C2C(CC3(C2(CCC45C3C(CC6C4(C5)CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)O)CO)C)O
SMILES (Isomeric) CC(CCC(C(C)(C)OC1C(C(C(CO1)O)O)O)O)C2C(CC3(C2(CCC45C3C(CC6C4(C5)CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)O)CO)C)O
InChI InChI=1S/C41H70O15/c1-19(7-8-25(47)37(4,5)56-34-31(51)28(48)22(46)16-53-34)27-21(45)14-38(6)33-20(44)13-24-36(2,3)26(55-35-32(52)30(50)29(49)23(15-42)54-35)9-10-39(24)17-40(33,39)11-12-41(27,38)18-43/h19-35,42-52H,7-18H2,1-6H3
InChI Key DCGXHFQRBAYAET-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H70O15
Molecular Weight 803.00 g/mol
Exact Mass 802.47147152 g/mol
Topological Polar Surface Area (TPSA) 259.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.46
H-Bond Acceptor 15
H-Bond Donor 11
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[10,14-Dihydroxy-16-(hydroxymethyl)-15-[5-hydroxy-6-methyl-6-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]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 - 0.4805 48.05%
Caco-2 - 0.8762 87.62%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5846 58.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8054 80.54%
OATP1B3 inhibitior + 0.9122 91.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.7337 73.37%
P-glycoprotein inhibitior + 0.7545 75.45%
P-glycoprotein substrate + 0.5261 52.61%
CYP3A4 substrate + 0.7320 73.20%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8164 81.64%
CYP3A4 inhibition - 0.9472 94.72%
CYP2C9 inhibition - 0.7996 79.96%
CYP2C19 inhibition - 0.8391 83.91%
CYP2D6 inhibition - 0.9505 95.05%
CYP1A2 inhibition - 0.8918 89.18%
CYP2C8 inhibition + 0.6792 67.92%
CYP inhibitory promiscuity - 0.9671 96.71%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6868 68.68%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9058 90.58%
Skin irritation - 0.7152 71.52%
Skin corrosion - 0.9483 94.83%
Ames mutagenesis - 0.6048 60.48%
Human Ether-a-go-go-Related Gene inhibition + 0.7603 76.03%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.7872 78.72%
skin sensitisation - 0.9113 91.13%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.7547 75.47%
Acute Oral Toxicity (c) I 0.6066 60.66%
Estrogen receptor binding + 0.7223 72.23%
Androgen receptor binding + 0.7540 75.40%
Thyroid receptor binding - 0.5617 56.17%
Glucocorticoid receptor binding + 0.6000 60.00%
Aromatase binding + 0.6558 65.58%
PPAR gamma + 0.7005 70.05%
Honey bee toxicity - 0.6255 62.55%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8024 80.24%

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 99.78% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.77% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.67% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.24% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 95.78% 92.88%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.73% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 95.20% 95.58%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.38% 96.21%
CHEMBL2996 Q05655 Protein kinase C delta 92.86% 97.79%
CHEMBL226 P30542 Adenosine A1 receptor 91.75% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.48% 97.14%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 90.23% 100.00%
CHEMBL2581 P07339 Cathepsin D 90.04% 98.95%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 88.21% 99.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.29% 100.00%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 87.27% 95.42%
CHEMBL4302 P08183 P-glycoprotein 1 87.09% 92.98%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.18% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.94% 96.47%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.77% 82.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.76% 91.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.73% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.51% 89.62%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 85.45% 92.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.34% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.20% 94.45%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.70% 90.24%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.16% 96.77%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 84.13% 99.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.10% 98.75%
CHEMBL237 P41145 Kappa opioid receptor 83.97% 98.10%
CHEMBL284 P27487 Dipeptidyl peptidase IV 83.79% 95.69%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.80% 95.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.78% 98.05%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.42% 95.36%
CHEMBL206 P03372 Estrogen receptor alpha 82.33% 97.64%
CHEMBL4015 P41597 C-C chemokine receptor type 2 82.16% 98.57%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.72% 100.00%
CHEMBL1977 P11473 Vitamin D receptor 81.50% 99.43%
CHEMBL4581 P52732 Kinesin-like protein 1 81.47% 93.18%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.42% 89.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.38% 97.29%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.99% 91.07%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.44% 97.47%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.37% 89.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.33% 95.71%

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.
Tarenna gracilipes

Cross-Links

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PubChem 162871841
LOTUS LTS0173123
wikiData Q104975382