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17-[5-[2-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3-(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 8e237a65-c7c5-4145-ad28-b29efd66e650
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 17-[5-[2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3-(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) CC(C)C(CCC(C)C1C(C(C2C1(CCC3C2(CC(C4=CC(CCC34C)OC5C(C(C(CO5)O)O)OC)O)O)C)O)O)CCOC6C(C(C(O6)CO)O)O
SMILES (Isomeric) CC(C)C(CCC(C)C1C(C(C2C1(CCC3C2(CC(C4=CC(CCC34C)OC5C(C(C(CO5)O)O)OC)O)O)C)O)O)CCOC6C(C(C(O6)CO)O)O
InChI InChI=1S/C40H68O14/c1-19(2)21(11-14-51-36-33(48)30(45)26(17-41)54-36)8-7-20(3)28-31(46)32(47)35-39(28,5)13-10-27-38(4)12-9-22(15-23(38)24(42)16-40(27,35)49)53-37-34(50-6)29(44)25(43)18-52-37/h15,19-22,24-37,41-49H,7-14,16-18H2,1-6H3
InChI Key PELCRPYRGYHBOK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H68O14
Molecular Weight 773.00 g/mol
Exact Mass 772.46090684 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.61
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-[5-[2-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3-(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 - 0.8836 88.36%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7672 76.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8321 83.21%
OATP1B3 inhibitior + 0.8918 89.18%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6926 69.26%
P-glycoprotein inhibitior + 0.7369 73.69%
P-glycoprotein substrate + 0.6323 63.23%
CYP3A4 substrate + 0.7342 73.42%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8459 84.59%
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 + 0.6510 65.10%
CYP inhibitory promiscuity - 0.9309 93.09%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5087 50.87%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9179 91.79%
Skin irritation - 0.6095 60.95%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.6578 65.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7746 77.46%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7503 75.03%
skin sensitisation - 0.8921 89.21%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8894 88.94%
Acute Oral Toxicity (c) III 0.4218 42.18%
Estrogen receptor binding + 0.7880 78.80%
Androgen receptor binding + 0.7012 70.12%
Thyroid receptor binding - 0.5917 59.17%
Glucocorticoid receptor binding + 0.5915 59.15%
Aromatase binding + 0.6537 65.37%
PPAR gamma + 0.7160 71.60%
Honey bee toxicity - 0.6855 68.55%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6800 68.00%
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 98.16% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 97.07% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.97% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.89% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.34% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.52% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.91% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.59% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.33% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 87.10% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.36% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 86.15% 83.82%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.84% 91.07%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.16% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.65% 100.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.43% 94.23%
CHEMBL5028 O14672 ADAM10 82.26% 97.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.89% 92.88%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.79% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.67% 95.83%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.51% 95.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.16% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.86% 92.62%

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 73815925
LOTUS LTS0053903
wikiData Q105207165