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CID 10909230

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 8e87b928-22ab-4bb0-8f89-941219329042
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,5R,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H83NO17/c1-24(11-12-25(2)47(4,5)6)27-16-20-51(46(62)63)29-13-14-33-48(7,8)34(17-18-49(33,9)28(29)15-19-50(27,51)10)67-45-42(69-43-35(52-26(3)55)39(60)37(58)31(21-53)65-43)41(38(59)32(22-54)66-45)68-44-40(61)36(57)30(56)23-64-44/h24,27,30-45,53-54,56-61H,2,11-23H2,1,3-10H3,(H,52,55)(H,62,63)/t24-,27-,30+,31-,32-,33+,34+,35-,36+,37-,38+,39-,40-,41+,42-,43+,44+,45+,49-,50-,51+/m1/s1
InChI Key RRQBOXJIRNAKOQ-NSMSPYPJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H83NO17
Molecular Weight 982.20 g/mol
Exact Mass 981.56610018 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 2.44
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 10909230

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5891 58.91%
Caco-2 - 0.8747 87.47%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7036 70.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7299 72.99%
OATP1B3 inhibitior + 0.8984 89.84%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8526 85.26%
BSEP inhibitior + 0.8892 88.92%
P-glycoprotein inhibitior + 0.7525 75.25%
P-glycoprotein substrate + 0.6711 67.11%
CYP3A4 substrate + 0.7469 74.69%
CYP2C9 substrate - 0.8140 81.40%
CYP2D6 substrate - 0.8740 87.40%
CYP3A4 inhibition - 0.8451 84.51%
CYP2C9 inhibition - 0.8651 86.51%
CYP2C19 inhibition - 0.8771 87.71%
CYP2D6 inhibition - 0.9382 93.82%
CYP1A2 inhibition - 0.8912 89.12%
CYP2C8 inhibition + 0.7545 75.45%
CYP inhibitory promiscuity - 0.8431 84.31%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5032 50.32%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.6976 69.76%
Skin corrosion - 0.9253 92.53%
Ames mutagenesis - 0.6278 62.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7205 72.05%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.6302 63.02%
skin sensitisation - 0.8508 85.08%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5608 56.08%
Acute Oral Toxicity (c) III 0.6684 66.84%
Estrogen receptor binding + 0.8148 81.48%
Androgen receptor binding + 0.7598 75.98%
Thyroid receptor binding - 0.5073 50.73%
Glucocorticoid receptor binding + 0.7414 74.14%
Aromatase binding + 0.6573 65.73%
PPAR gamma + 0.7880 78.80%
Honey bee toxicity - 0.6399 63.99%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9604 96.04%

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 98.93% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.66% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.44% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.21% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.21% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.18% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.52% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.77% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.42% 91.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.08% 93.56%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 86.97% 92.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.84% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 86.72% 92.50%
CHEMBL5028 O14672 ADAM10 86.01% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.01% 97.14%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.03% 98.05%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.79% 94.33%
CHEMBL220 P22303 Acetylcholinesterase 84.49% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.74% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 83.69% 95.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.61% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 82.22% 94.73%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.02% 95.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.96% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.67% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.54% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.34% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.07% 96.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.05% 94.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.03% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.73% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.66% 95.89%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.18% 82.50%

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 10909230
LOTUS LTS0111157
wikiData Q105244296