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CID 163066216

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 771b8d8f-61fc-48cb-9929-8ed0135f630a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name (4S,10R,11R,15R,18S,20R)-10-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18,25,34-trihydroxy-11,15,27,27,28-pentamethyl-3,29-dioxa-21-azanonacyclo[22.10.1.02,22.04,20.06,14.07,11.015,20.026,30.031,35]pentatriaconta-1(34),2(22),5,24,26(30),31(35),32-heptaen-23-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H59NO6/c1-22(2)23(3)10-11-24(4)29-13-14-30-28-20-33-46(21-26(48)16-19-45(46,9)31(28)17-18-44(29,30)8)47-38-40(51)36-34-27(12-15-32(49)35(34)42(38)53-33)41-37(39(36)50)43(6,7)25(5)52-41/h10-12,15,20,22-26,29-31,33,47-50H,13-14,16-19,21H2,1-9H3/b11-10+/t23-,24+,25?,26-,29+,30?,31?,33-,44+,45+,46-/m0/s1
InChI Key NALFSKQMZPEEDM-PSTLTJRPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H59NO6
Molecular Weight 722.00 g/mol
Exact Mass 721.43423860 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 10.70
Atomic LogP (AlogP) 9.32
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 163066216

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9895 98.95%
Caco-2 - 0.8349 83.49%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7350 73.50%
OATP2B1 inhibitior - 0.5752 57.52%
OATP1B1 inhibitior + 0.7631 76.31%
OATP1B3 inhibitior + 0.9357 93.57%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.9814 98.14%
P-glycoprotein inhibitior + 0.7881 78.81%
P-glycoprotein substrate + 0.7405 74.05%
CYP3A4 substrate + 0.7396 73.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8082 80.82%
CYP3A4 inhibition - 0.8647 86.47%
CYP2C9 inhibition - 0.7642 76.42%
CYP2C19 inhibition - 0.7308 73.08%
CYP2D6 inhibition - 0.8639 86.39%
CYP1A2 inhibition - 0.5255 52.55%
CYP2C8 inhibition + 0.7259 72.59%
CYP inhibitory promiscuity + 0.5222 52.22%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4889 48.89%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9193 91.93%
Skin irritation - 0.7444 74.44%
Skin corrosion - 0.9186 91.86%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7461 74.61%
Micronuclear - 0.5000 50.00%
Hepatotoxicity + 0.5581 55.81%
skin sensitisation - 0.7896 78.96%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7467 74.67%
Acute Oral Toxicity (c) III 0.5122 51.22%
Estrogen receptor binding + 0.8680 86.80%
Androgen receptor binding + 0.7463 74.63%
Thyroid receptor binding + 0.5468 54.68%
Glucocorticoid receptor binding + 0.8519 85.19%
Aromatase binding + 0.7830 78.30%
PPAR gamma + 0.8114 81.14%
Honey bee toxicity - 0.6800 68.00%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9803 98.03%

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 99.40% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.85% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 98.44% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 98.36% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.90% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 97.62% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.34% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.21% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.53% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.15% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.74% 97.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.34% 85.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.28% 93.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.39% 93.99%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.23% 99.15%
CHEMBL240 Q12809 HERG 92.07% 89.76%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 91.93% 85.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.13% 97.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.98% 96.21%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 89.89% 85.30%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.09% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.08% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.01% 93.03%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.55% 88.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.75% 82.69%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 84.78% 80.00%
CHEMBL1829 O15379 Histone deacetylase 3 83.97% 95.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.22% 96.09%
CHEMBL2535 P11166 Glucose transporter 82.82% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.78% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.21% 100.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.89% 83.10%
CHEMBL5028 O14672 ADAM10 80.72% 97.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.72% 96.67%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.08% 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.
There are no matching plants.

Cross-Links

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PubChem 163066216
LOTUS LTS0006874
wikiData Q105176384