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6-[[6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]cyclohexane-1,2,3,4,5-pentol

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 72767488-fbff-435c-8de8-f8ad22f39f8a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 6-[[6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]cyclohexane-1,2,3,4,5-pentol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H70O11/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-40(23,5)28(25)15-17-41(26,27)6)51-39-37(49)31(43)30(42)29(52-39)19-50-38-35(47)33(45)32(44)34(46)36(38)48/h10,20-22,24-39,42-49H,7-9,11-19H2,1-6H3
InChI Key MGUZJVLFKRISAO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H70O11
Molecular Weight 739.00 g/mol
Exact Mass 738.49181304 g/mol
Topological Polar Surface Area (TPSA) 190.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.06
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]cyclohexane-1,2,3,4,5-pentol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9185 91.85%
Caco-2 - 0.8769 87.69%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7592 75.92%
OATP2B1 inhibitior - 0.8642 86.42%
OATP1B1 inhibitior + 0.9019 90.19%
OATP1B3 inhibitior + 0.8638 86.38%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7184 71.84%
P-glycoprotein inhibitior + 0.6960 69.60%
P-glycoprotein substrate + 0.5879 58.79%
CYP3A4 substrate + 0.7333 73.33%
CYP2C9 substrate - 0.8041 80.41%
CYP2D6 substrate - 0.8262 82.62%
CYP3A4 inhibition - 0.8431 84.31%
CYP2C9 inhibition - 0.7633 76.33%
CYP2C19 inhibition - 0.8107 81.07%
CYP2D6 inhibition - 0.9125 91.25%
CYP1A2 inhibition - 0.7933 79.33%
CYP2C8 inhibition + 0.6090 60.90%
CYP inhibitory promiscuity - 0.6885 68.85%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6791 67.91%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9197 91.97%
Skin irritation - 0.5593 55.93%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.9200 92.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7091 70.91%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.7387 73.87%
skin sensitisation - 0.8807 88.07%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.9360 93.60%
Acute Oral Toxicity (c) III 0.6181 61.81%
Estrogen receptor binding + 0.8410 84.10%
Androgen receptor binding + 0.7192 71.92%
Thyroid receptor binding - 0.5921 59.21%
Glucocorticoid receptor binding - 0.5728 57.28%
Aromatase binding + 0.6345 63.45%
PPAR gamma + 0.6664 66.64%
Honey bee toxicity - 0.7214 72.14%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9873 98.73%

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 97.61% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.38% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.29% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.05% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 96.99% 95.93%
CHEMBL2581 P07339 Cathepsin D 95.94% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.33% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.27% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.18% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.58% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.47% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.30% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.86% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.13% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.79% 89.05%
CHEMBL1871 P10275 Androgen Receptor 83.62% 96.43%
CHEMBL240 Q12809 HERG 82.92% 89.76%
CHEMBL1977 P11473 Vitamin D receptor 82.68% 99.43%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.48% 89.62%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.30% 90.24%
CHEMBL3401 O75469 Pregnane X receptor 80.14% 94.73%

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.
Musa × paradisiaca

Cross-Links

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PubChem 162856521
LOTUS LTS0235623
wikiData Q105163589