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5-[2,12-Dihydroxy-16-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-yl]pyran-2-one

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 87c3392a-a69d-48a3-8b43-70038ba3b150
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 5-[2,12-dihydroxy-16-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-yl]pyran-2-one
SMILES (Canonical) CC12CCC3C(C1(CCC2C4=COC(=O)C=C4)O)CCC5(C3(CCC6C5O6)O)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) CC12CCC3C(C1(CCC2C4=COC(=O)C=C4)O)CCC5(C3(CCC6C5O6)O)OC7C(C(C(C(O7)CO)O)O)O
InChI InChI=1S/C29H40O11/c1-26-8-4-17-16(27(26,35)9-5-15(26)14-2-3-20(31)37-13-14)6-11-29(24-18(38-24)7-10-28(17,29)36)40-25-23(34)22(33)21(32)19(12-30)39-25/h2-3,13,15-19,21-25,30,32-36H,4-12H2,1H3
InChI Key MZHZXWLYKXXRAM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H40O11
Molecular Weight 564.60 g/mol
Exact Mass 564.25706209 g/mol
Topological Polar Surface Area (TPSA) 179.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -0.08
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[2,12-Dihydroxy-16-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-yl]pyran-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8296 82.96%
Caco-2 - 0.8890 88.90%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7215 72.15%
OATP2B1 inhibitior - 0.7258 72.58%
OATP1B1 inhibitior + 0.8466 84.66%
OATP1B3 inhibitior + 0.9261 92.61%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8321 83.21%
BSEP inhibitior - 0.6613 66.13%
P-glycoprotein inhibitior - 0.5239 52.39%
P-glycoprotein substrate - 0.7841 78.41%
CYP3A4 substrate + 0.6940 69.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8644 86.44%
CYP3A4 inhibition - 0.7280 72.80%
CYP2C9 inhibition - 0.8261 82.61%
CYP2C19 inhibition - 0.7870 78.70%
CYP2D6 inhibition - 0.9209 92.09%
CYP1A2 inhibition - 0.8568 85.68%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9291 92.91%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6408 64.08%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9458 94.58%
Skin irritation - 0.7017 70.17%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.6870 68.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8349 83.49%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6624 66.24%
skin sensitisation - 0.8881 88.81%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7210 72.10%
Acute Oral Toxicity (c) I 0.3740 37.40%
Estrogen receptor binding + 0.8451 84.51%
Androgen receptor binding + 0.7340 73.40%
Thyroid receptor binding - 0.5644 56.44%
Glucocorticoid receptor binding + 0.5461 54.61%
Aromatase binding + 0.7345 73.45%
PPAR gamma + 0.6607 66.07%
Honey bee toxicity - 0.7456 74.56%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5750 57.50%
Fish aquatic toxicity + 0.9547 95.47%

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 97.34% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.12% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.68% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.28% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.25% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.01% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.60% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.40% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.25% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.82% 94.75%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.22% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.84% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.85% 91.24%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.75% 86.92%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.27% 95.83%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.91% 96.00%
CHEMBL4208 P20618 Proteasome component C5 81.86% 90.00%
CHEMBL4040 P28482 MAP kinase ERK2 81.11% 83.82%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.38% 89.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.19% 97.25%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163029267
LOTUS LTS0043773
wikiData Q105175529