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[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-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]oxan-2-yl]methyl 3-methylbutanoate

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 59690f18-9bbd-41f9-b3ad-c097e7b5b21a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-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]oxan-2-yl]methyl 3-methylbutanoate
SMILES (Canonical) CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)COC(=O)CC(C)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)C(C)C
SMILES (Isomeric) CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@H]([C@@H]([C@H]([C@@H](O5)COC(=O)CC(C)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)C(C)C
InChI InChI=1S/C46H74O10/c1-12-32(27(4)5)14-13-28(6)36-17-18-37-35-16-15-33-24-34(19-21-45(33,10)38(35)20-22-46(36,37)11)55-44-43(54-31(9)49)42(53-30(8)48)41(52-29(7)47)39(56-44)25-51-40(50)23-26(2)3/h15,26-28,32,34-39,41-44H,12-14,16-25H2,1-11H3/t28-,32-,34+,35-,36-,37-,38-,39+,41+,42-,43+,44-,45+,46-/m1/s1
InChI Key ZSCXNRYYDHXMDL-QORNKSKRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H74O10
Molecular Weight 787.10 g/mol
Exact Mass 786.52819855 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 10.80
Atomic LogP (AlogP) 9.16
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-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]oxan-2-yl]methyl 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9918 99.18%
Caco-2 - 0.8485 84.85%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8021 80.21%
OATP2B1 inhibitior - 0.8623 86.23%
OATP1B1 inhibitior + 0.8771 87.71%
OATP1B3 inhibitior + 0.9477 94.77%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9967 99.67%
P-glycoprotein inhibitior + 0.7879 78.79%
P-glycoprotein substrate + 0.6356 63.56%
CYP3A4 substrate + 0.7555 75.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8830 88.30%
CYP3A4 inhibition - 0.7863 78.63%
CYP2C9 inhibition - 0.8174 81.74%
CYP2C19 inhibition - 0.8399 83.99%
CYP2D6 inhibition - 0.9224 92.24%
CYP1A2 inhibition - 0.8401 84.01%
CYP2C8 inhibition + 0.6696 66.96%
CYP inhibitory promiscuity - 0.6673 66.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6201 62.01%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9060 90.60%
Skin irritation - 0.5126 51.26%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6884 68.84%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5887 58.87%
skin sensitisation - 0.8568 85.68%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8428 84.28%
Acute Oral Toxicity (c) III 0.6428 64.28%
Estrogen receptor binding + 0.8147 81.47%
Androgen receptor binding + 0.7301 73.01%
Thyroid receptor binding - 0.5352 53.52%
Glucocorticoid receptor binding + 0.7548 75.48%
Aromatase binding + 0.6754 67.54%
PPAR gamma + 0.7463 74.63%
Honey bee toxicity - 0.7100 71.00%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5195 51.95%
Fish aquatic toxicity + 0.9950 99.50%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.87% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.83% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.88% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.56% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.39% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.65% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 92.34% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.65% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.07% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.67% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.61% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 88.99% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.83% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.89% 97.09%
CHEMBL5028 O14672 ADAM10 83.80% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.86% 95.89%
CHEMBL1871 P10275 Androgen Receptor 82.05% 96.43%
CHEMBL340 P08684 Cytochrome P450 3A4 81.73% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.50% 82.69%
CHEMBL3401 O75469 Pregnane X receptor 81.03% 94.73%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.91% 89.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.46% 95.71%

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.
Mentha spicata

Cross-Links

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PubChem 163021923
LOTUS LTS0185939
wikiData Q104415351