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(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

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 9efbc0fc-a175-4f94-ac8e-d0678d48ee46
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H64O14/c1-18(2)20(16-50-35-32(47)29(44)25(15-40)53-35)8-7-19(3)27-30(45)31(46)34-38(27,5)12-10-26-37(4)11-9-21(13-22(37)23(41)14-39(26,34)48)52-36-33(49-6)28(43)24(42)17-51-36/h7-8,13,18-21,23-36,40-48H,9-12,14-17H2,1-6H3/b8-7+/t19-,20-,21+,23-,24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37+,38-,39+/m1/s1
InChI Key HIIDIXVSFQSSFA-WZXKBYHUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H64O14
Molecular Weight 756.90 g/mol
Exact Mass 756.42960671 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.01
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7874 78.74%
Caco-2 - 0.8811 88.11%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7672 76.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8186 81.86%
OATP1B3 inhibitior + 0.8918 89.18%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6456 64.56%
P-glycoprotein inhibitior + 0.7263 72.63%
P-glycoprotein substrate + 0.6214 62.14%
CYP3A4 substrate + 0.7283 72.83%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8461 84.61%
CYP3A4 inhibition - 0.9262 92.62%
CYP2C9 inhibition - 0.8654 86.54%
CYP2C19 inhibition - 0.8947 89.47%
CYP2D6 inhibition - 0.9269 92.69%
CYP1A2 inhibition - 0.9024 90.24%
CYP2C8 inhibition + 0.6639 66.39%
CYP inhibitory promiscuity - 0.9309 93.09%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5087 50.87%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9194 91.94%
Skin irritation - 0.6095 60.95%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.5570 55.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7950 79.50%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7528 75.28%
skin sensitisation - 0.8921 89.21%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9197 91.97%
Acute Oral Toxicity (c) III 0.4218 42.18%
Estrogen receptor binding + 0.7818 78.18%
Androgen receptor binding + 0.6996 69.96%
Thyroid receptor binding - 0.5448 54.48%
Glucocorticoid receptor binding + 0.6620 66.20%
Aromatase binding + 0.6446 64.46%
PPAR gamma + 0.7301 73.01%
Honey bee toxicity - 0.6500 65.00%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8878 88.78%

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 98.73% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.92% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.18% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.06% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.82% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.74% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 92.40% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.42% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.88% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.84% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.15% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.21% 100.00%
CHEMBL5028 O14672 ADAM10 84.67% 97.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.64% 95.83%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.85% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.74% 91.07%
CHEMBL1937 Q92769 Histone deacetylase 2 82.44% 94.75%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.16% 89.44%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.77% 95.89%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.67% 95.00%

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 162869142
LOTUS LTS0262686
wikiData Q105028863