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2-[[5-(5,6-Dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl]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 4caee3c0-dcd8-4269-93a2-4996450b1eca
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[[5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(C)C(C)C=CC(C)C1CCC2C1(CC=C3C24C=CC5(C3(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)OO4)C
SMILES (Isomeric) CC(C)C(C)C=CC(C)C1CCC2C1(CC=C3C24C=CC5(C3(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)OO4)C
InChI InChI=1S/C34H52O8/c1-19(2)20(3)7-8-21(4)23-9-10-25-31(23,5)13-12-26-32(6)14-11-22(17-33(32)15-16-34(25,26)42-41-33)39-30-29(38)28(37)27(36)24(18-35)40-30/h7-8,12,15-16,19-25,27-30,35-38H,9-11,13-14,17-18H2,1-6H3
InChI Key PIUDVAYSOWOHCO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H52O8
Molecular Weight 588.80 g/mol
Exact Mass 588.36621861 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.22
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[5-(5,6-Dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl]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 + 0.8008 80.08%
Caco-2 - 0.8173 81.73%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7611 76.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8302 83.02%
OATP1B3 inhibitior - 0.2196 21.96%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.5892 58.92%
P-glycoprotein inhibitior + 0.6872 68.72%
P-glycoprotein substrate - 0.5422 54.22%
CYP3A4 substrate + 0.7013 70.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8248 82.48%
CYP3A4 inhibition - 0.9215 92.15%
CYP2C9 inhibition - 0.8305 83.05%
CYP2C19 inhibition - 0.8853 88.53%
CYP2D6 inhibition - 0.9302 93.02%
CYP1A2 inhibition - 0.8328 83.28%
CYP2C8 inhibition + 0.6122 61.22%
CYP inhibitory promiscuity - 0.8738 87.38%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6114 61.14%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9328 93.28%
Skin irritation - 0.6124 61.24%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.5470 54.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8146 81.46%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8862 88.62%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.7968 79.68%
Acute Oral Toxicity (c) III 0.6035 60.35%
Estrogen receptor binding + 0.6965 69.65%
Androgen receptor binding + 0.7497 74.97%
Thyroid receptor binding + 0.5423 54.23%
Glucocorticoid receptor binding + 0.6629 66.29%
Aromatase binding + 0.6275 62.75%
PPAR gamma + 0.6461 64.61%
Honey bee toxicity - 0.6913 69.13%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9679 96.79%

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 99.27% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.30% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.71% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.30% 95.93%
CHEMBL2581 P07339 Cathepsin D 94.92% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.36% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.23% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.39% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.77% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.11% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.63% 94.45%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.55% 95.83%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.30% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.93% 92.86%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.74% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.89% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.84% 93.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.87% 97.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.85% 99.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.30% 96.77%

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.
There are no matching plants.

Cross-Links

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PubChem 77915970
LOTUS LTS0089814
wikiData Q105209721