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[3,4,5-Triacetyloxy-6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate

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 2249814b-5d28-4625-a043-271e7426ebfb
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name [3,4,5-triacetyloxy-6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
SMILES (Canonical) CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)OC5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)C(C)C
SMILES (Isomeric) CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)OC5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)C(C)C
InChI InChI=1S/C43H66O11/c1-11-29(23(2)3)13-12-24(4)32-14-15-33-37-34(17-19-43(32,33)10)42(9)18-16-31(20-30(42)21-35(37)48)53-41-40(52-28(8)47)39(51-27(7)46)38(50-26(6)45)36(54-41)22-49-25(5)44/h21,23-24,29,31-34,36-41H,11-20,22H2,1-10H3
InChI Key JQLJTSQLXRQUHO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H66O11
Molecular Weight 759.00 g/mol
Exact Mass 758.46051292 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 8.40
Atomic LogP (AlogP) 7.31
H-Bond Acceptor 11
H-Bond Donor 0
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Triacetyloxy-6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate

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 - 0.8462 84.62%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8021 80.21%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.8422 84.22%
OATP1B3 inhibitior + 0.9477 94.77%
MATE1 inhibitior - 0.5400 54.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8104 81.04%
P-glycoprotein substrate + 0.5329 53.29%
CYP3A4 substrate + 0.7447 74.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9017 90.17%
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 + 0.5747 57.47%
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 - 0.9072 90.72%
Skin irritation - 0.5126 51.26%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6783 67.83%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.6387 63.87%
skin sensitisation - 0.8568 85.68%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8061 80.61%
Acute Oral Toxicity (c) III 0.6428 64.28%
Estrogen receptor binding + 0.8301 83.01%
Androgen receptor binding + 0.7851 78.51%
Thyroid receptor binding - 0.5495 54.95%
Glucocorticoid receptor binding + 0.7574 75.74%
Aromatase binding + 0.6706 67.06%
PPAR gamma + 0.7327 73.27%
Honey bee toxicity - 0.7419 74.19%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.88% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.84% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.70% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.56% 96.09%
CHEMBL240 Q12809 HERG 97.54% 89.76%
CHEMBL226 P30542 Adenosine A1 receptor 97.08% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.80% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.92% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.84% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.67% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.42% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.25% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 86.08% 92.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.94% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.87% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.50% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 83.87% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.01% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.82% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.71% 99.23%
CHEMBL255 P29275 Adenosine A2b receptor 81.41% 98.59%
CHEMBL5028 O14672 ADAM10 81.31% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.10% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.86% 90.00%

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.
Gynura japonica

Cross-Links

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PubChem 13193003
LOTUS LTS0129630
wikiData Q105133535