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8-[5-[5-(5-Hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docos-10-ene-7,14-diol

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 3082a617-cb42-433e-81e8-f32331089559
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docos-10-ene-7,14-diol
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC78C6(OC9C7C(OC9)(OC8)C)O)C)C)OC)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC78C6(OC9C7C(OC9)(OC8)C)O)C)C)OC)O
InChI InChI=1S/C42H66O15/c1-20-35(44)28(46-6)14-33(51-20)55-37-22(3)53-34(16-30(37)48-8)56-36-21(2)52-32(15-29(36)47-7)54-27-13-23-9-10-25-24(39(23,4)17-26(27)43)11-12-41-19-50-40(5)38(41)31(18-49-40)57-42(25,41)45/h9,20-22,24-38,43-45H,10-19H2,1-8H3
InChI Key SMWZPHWYIHYSMN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H66O15
Molecular Weight 811.00 g/mol
Exact Mass 810.44017139 g/mol
Topological Polar Surface Area (TPSA) 171.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.94
H-Bond Acceptor 15
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-[5-[5-(5-Hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docos-10-ene-7,14-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9524 95.24%
Caco-2 - 0.8720 87.20%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7514 75.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8522 85.22%
OATP1B3 inhibitior + 0.9668 96.68%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8822 88.22%
P-glycoprotein inhibitior + 0.7442 74.42%
P-glycoprotein substrate + 0.7725 77.25%
CYP3A4 substrate + 0.7313 73.13%
CYP2C9 substrate - 0.8050 80.50%
CYP2D6 substrate - 0.8217 82.17%
CYP3A4 inhibition - 0.9175 91.75%
CYP2C9 inhibition - 0.9178 91.78%
CYP2C19 inhibition - 0.9183 91.83%
CYP2D6 inhibition - 0.9336 93.36%
CYP1A2 inhibition - 0.8654 86.54%
CYP2C8 inhibition + 0.6587 65.87%
CYP inhibitory promiscuity - 0.9361 93.61%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4205 42.05%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9172 91.72%
Skin irritation - 0.5589 55.89%
Skin corrosion - 0.9427 94.27%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7026 70.26%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5426 54.26%
skin sensitisation - 0.9022 90.22%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7109 71.09%
Acute Oral Toxicity (c) I 0.5528 55.28%
Estrogen receptor binding + 0.7635 76.35%
Androgen receptor binding + 0.7428 74.28%
Thyroid receptor binding - 0.5264 52.64%
Glucocorticoid receptor binding + 0.6736 67.36%
Aromatase binding + 0.6618 66.18%
PPAR gamma + 0.7761 77.61%
Honey bee toxicity - 0.6110 61.10%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9131 91.31%

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 98.73% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.79% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.62% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.81% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.71% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.51% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.12% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.97% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.87% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.87% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.64% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.50% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.22% 85.14%
CHEMBL1871 P10275 Androgen Receptor 86.84% 96.43%
CHEMBL204 P00734 Thrombin 86.43% 96.01%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.39% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.07% 89.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.94% 94.08%
CHEMBL1914 P06276 Butyrylcholinesterase 83.36% 95.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.17% 94.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.86% 97.28%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.51% 96.77%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.84% 96.39%

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 85212073
LOTUS LTS0119133
wikiData Q105256218