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CID 3083528

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 5c47ec18-12f8-46e0-a78a-0714d46f6bf6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
IUPAC Name
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H76N2O11/c1-26-32-14-15-33-30-12-10-28-16-37-39(21-49(28,6)34(30)18-41(60)52(32,33)25-65-54(26)42(61)22-47(3,4)67-54)56-38-17-29-11-13-31-35(50(29,7)46(64-9)45(38)57-37)19-40(59)51(8)36(31)20-44-53(51,63)27(2)55(66-44)43(62)23-48(5,24-58)68-55/h15,20,26-32,34-35,40,42-44,46,58-59,61-63H,10-14,16-19,21-25H2,1-9H3/t26-,27-,28-,29-,30-,31+,32+,34-,35-,40+,42+,43+,44-,46-,48-,49-,50-,51+,52?,53+,54?,55?/m0/s1
InChI Key CVTSMECTODZBQF-YKZDJOJRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H76N2O11
Molecular Weight 941.20 g/mol
Exact Mass 940.54491124 g/mol
Topological Polar Surface Area (TPSA) 190.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 5.65
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 3083528

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9472 94.72%
Caco-2 - 0.8589 85.89%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5507 55.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8220 82.20%
OATP1B3 inhibitior + 0.9230 92.30%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9499 94.99%
P-glycoprotein inhibitior + 0.7520 75.20%
P-glycoprotein substrate + 0.7779 77.79%
CYP3A4 substrate + 0.7566 75.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8393 83.93%
CYP3A4 inhibition - 0.8875 88.75%
CYP2C9 inhibition - 0.8352 83.52%
CYP2C19 inhibition - 0.8302 83.02%
CYP2D6 inhibition - 0.8958 89.58%
CYP1A2 inhibition - 0.7139 71.39%
CYP2C8 inhibition + 0.8113 81.13%
CYP inhibitory promiscuity - 0.6423 64.23%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5151 51.51%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9019 90.19%
Skin irritation - 0.7334 73.34%
Skin corrosion - 0.9314 93.14%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7248 72.48%
Micronuclear - 0.5000 50.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8462 84.62%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.8438 84.38%
Acute Oral Toxicity (c) III 0.6240 62.40%
Estrogen receptor binding + 0.7812 78.12%
Androgen receptor binding + 0.7778 77.78%
Thyroid receptor binding + 0.6170 61.70%
Glucocorticoid receptor binding + 0.7668 76.68%
Aromatase binding + 0.6356 63.56%
PPAR gamma + 0.8071 80.71%
Honey bee toxicity - 0.6306 63.06%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8285 82.85%

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 98.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.39% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.13% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.90% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.99% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.46% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.03% 94.45%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 90.69% 98.46%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.53% 92.62%
CHEMBL2581 P07339 Cathepsin D 90.38% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.09% 100.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 88.88% 97.53%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.41% 89.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.04% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.62% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.55% 96.95%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.27% 96.39%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.94% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.93% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.85% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.66% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 83.36% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.28% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.51% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.30% 97.33%
CHEMBL1871 P10275 Androgen Receptor 81.00% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.56% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.44% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.38% 92.94%

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.
There are no matching plants.

Cross-Links

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PubChem 3083528
LOTUS LTS0135851
wikiData Q105103306