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(2R,3R,4S,5S,6R)-2-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-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 e5cad627-7714-43d9-975a-33dcdd72da10
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H56O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-11,20-22,24,26-33,36-39H,7,12-19H2,1-6H3/b9-8+/t21-,22-,24+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
InChI Key MIPLDNLKAJSOOZ-POGHLHNRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H56O6
Molecular Weight 572.80 g/mol
Exact Mass 572.40768950 g/mol
Topological Polar Surface Area (TPSA) 99.40 Ų
XlogP 6.40
Atomic LogP (AlogP) 5.55
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-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 + 0.8941 89.41%
Caco-2 - 0.8117 81.17%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7468 74.68%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7193 71.93%
OATP1B3 inhibitior + 0.8152 81.52%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6440 64.40%
P-glycoprotein inhibitior + 0.6505 65.05%
P-glycoprotein substrate - 0.5568 55.68%
CYP3A4 substrate + 0.6812 68.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8401 84.01%
CYP3A4 inhibition - 0.7938 79.38%
CYP2C9 inhibition - 0.7682 76.82%
CYP2C19 inhibition - 0.8388 83.88%
CYP2D6 inhibition - 0.9187 91.87%
CYP1A2 inhibition - 0.8052 80.52%
CYP2C8 inhibition + 0.4699 46.99%
CYP inhibitory promiscuity - 0.7103 71.03%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6820 68.20%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9421 94.21%
Skin irritation - 0.5678 56.78%
Skin corrosion - 0.9452 94.52%
Ames mutagenesis - 0.8670 86.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7609 76.09%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.8978 89.78%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8392 83.92%
Acute Oral Toxicity (c) III 0.6774 67.74%
Estrogen receptor binding + 0.7482 74.82%
Androgen receptor binding + 0.6788 67.88%
Thyroid receptor binding - 0.5148 51.48%
Glucocorticoid receptor binding + 0.6443 64.43%
Aromatase binding - 0.4903 49.03%
PPAR gamma + 0.6031 60.31%
Honey bee toxicity - 0.7843 78.43%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9772 97.72%

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 98.35% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.20% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.84% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.84% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.70% 94.45%
CHEMBL1977 P11473 Vitamin D receptor 94.59% 99.43%
CHEMBL2581 P07339 Cathepsin D 93.68% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.70% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.33% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.14% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.22% 92.86%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.02% 96.21%
CHEMBL237 P41145 Kappa opioid receptor 85.87% 98.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.81% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.54% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.43% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.76% 100.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.72% 80.33%
CHEMBL202 P00374 Dihydrofolate reductase 81.32% 89.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.26% 95.56%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.59% 97.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.57% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.11% 100.00%

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.
Asparagus racemosus

Cross-Links

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PubChem 102358994
LOTUS LTS0166397
wikiData Q105165138