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CID 139586763

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 36d7fce1-de0b-47dd-b129-c9a9a5831704
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name (3S,5R,7S)-5-[[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,9,11,14,16,18-hexaen-13-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H58O10/c1-24(2)25(3)9-10-26(4)29-11-14-34-44(29,5)17-16-35-45(6)18-15-27(23-46(45)19-20-47(34,35)57-56-46)52-36-21-28-37-33(53-43(28)54-36)22-32(51-8)39-40(49)38-30(48)12-13-31(50-7)41(38)55-42(37)39/h9-10,12-13,19-20,22,24-29,34-36,43,48H,11,14-18,21,23H2,1-8H3/t25-,26+,27-,28-,29+,34+,35+,36+,43-,44+,45+,46+,47-/m0/s1
InChI Key HCBLZWNIJGQSSM-KVDJOSOOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H58O10
Molecular Weight 783.00 g/mol
Exact Mass 782.40299804 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 10.20
Atomic LogP (AlogP) 9.73
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 139586763

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9837 98.37%
Caco-2 - 0.8517 85.17%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6895 68.95%
OATP2B1 inhibitior - 0.8618 86.18%
OATP1B1 inhibitior + 0.8197 81.97%
OATP1B3 inhibitior + 0.8720 87.20%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9756 97.56%
P-glycoprotein inhibitior + 0.7893 78.93%
P-glycoprotein substrate + 0.7334 73.34%
CYP3A4 substrate + 0.7484 74.84%
CYP2C9 substrate - 0.5936 59.36%
CYP2D6 substrate - 0.8385 83.85%
CYP3A4 inhibition - 0.5633 56.33%
CYP2C9 inhibition - 0.8634 86.34%
CYP2C19 inhibition - 0.7144 71.44%
CYP2D6 inhibition - 0.8796 87.96%
CYP1A2 inhibition - 0.5779 57.79%
CYP2C8 inhibition + 0.7960 79.60%
CYP inhibitory promiscuity - 0.8724 87.24%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.4595 45.95%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9108 91.08%
Skin irritation - 0.7383 73.83%
Skin corrosion - 0.9377 93.77%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7464 74.64%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5591 55.91%
skin sensitisation - 0.8430 84.30%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8167 81.67%
Acute Oral Toxicity (c) I 0.3136 31.36%
Estrogen receptor binding + 0.8167 81.67%
Androgen receptor binding + 0.7824 78.24%
Thyroid receptor binding + 0.5543 55.43%
Glucocorticoid receptor binding + 0.7745 77.45%
Aromatase binding + 0.6694 66.94%
PPAR gamma + 0.7959 79.59%
Honey bee toxicity - 0.6419 64.19%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9963 99.63%

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 99.63% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.77% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.84% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.48% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.92% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.67% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.95% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.47% 97.14%
CHEMBL2581 P07339 Cathepsin D 92.38% 98.95%
CHEMBL2535 P11166 Glucose transporter 90.86% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.65% 94.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.86% 93.99%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.56% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.38% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.17% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 88.42% 94.75%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.75% 85.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.39% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.13% 92.62%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.52% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.43% 99.23%
CHEMBL4208 P20618 Proteasome component C5 85.36% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.28% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.20% 91.07%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.66% 99.15%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.14% 82.69%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.71% 85.31%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.76% 91.03%

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 139586763
LOTUS LTS0005892
wikiData Q77513910