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Qaapycilwkiprz-xnysynoysa-

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 e7fef88a-e7c2-496b-b6f4-1e787f8cc3d1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1R,3S,3aS,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bS)-1,6,9-trihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-10-yl] acetate
SMILES (Canonical) CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CC(C(C5(C)C)O)OC(=O)C)C)O)C)C)C)O
SMILES (Isomeric) CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)OC(=O)C)C)O)C)C)C)O
InChI InChI=1S/C32H52O5/c1-17(2)20-14-22(35)26-29(20,6)12-13-31(8)25-19(10-11-32(26,31)9)30(7)16-23(37-18(3)33)27(36)28(4,5)24(30)15-21(25)34/h10,17,20-27,34-36H,11-16H2,1-9H3/t20-,21-,22+,23+,24-,25-,26-,27-,29-,30+,31-,32+/m0/s1
InChI Key QAAPYCILWKIPRZ-XNYSYNOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O5
Molecular Weight 516.80 g/mol
Exact Mass 516.38147475 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.51
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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DTXSID601112844
130288-61-8
A'-Neo-26,28-dinorgammacer-9(11)-ene-2,3,7,19-tetrol, 13,17-dimethyl-, 2-acetate, (2alpha,3beta,7beta,19alpha,21beta)-
InChI=1/C32H52O5/c1-17(2)20-14-22(35)26-29(20,6)12-13-31(8)25-19(10-11-32(26,31)9)30(7)16-23(37-18(3)33)27(36)28(4,5)24(30)15-21(25)34/h10,17,20-27,34-36H,11-16H2,1-9H3/t20-,21-,22+,23+,24-,25-,26-,27-,29-,30+,31-,32+/m0/s1

2D Structure

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2D Structure of Qaapycilwkiprz-xnysynoysa-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9943 99.43%
Caco-2 - 0.6999 69.99%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8645 86.45%
OATP2B1 inhibitior - 0.7145 71.45%
OATP1B1 inhibitior + 0.8862 88.62%
OATP1B3 inhibitior - 0.2569 25.69%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5821 58.21%
BSEP inhibitior - 0.6946 69.46%
P-glycoprotein inhibitior - 0.4945 49.45%
P-glycoprotein substrate - 0.5920 59.20%
CYP3A4 substrate + 0.6927 69.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8465 84.65%
CYP3A4 inhibition - 0.8768 87.68%
CYP2C9 inhibition - 0.8222 82.22%
CYP2C19 inhibition - 0.8679 86.79%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8039 80.39%
CYP2C8 inhibition - 0.5936 59.36%
CYP inhibitory promiscuity - 0.8901 89.01%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6349 63.49%
Eye corrosion - 0.9946 99.46%
Eye irritation - 0.9397 93.97%
Skin irritation + 0.6988 69.88%
Skin corrosion - 0.9554 95.54%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6525 65.25%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.7089 70.89%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8160 81.60%
Acute Oral Toxicity (c) III 0.4376 43.76%
Estrogen receptor binding + 0.6398 63.98%
Androgen receptor binding + 0.7283 72.83%
Thyroid receptor binding + 0.5735 57.35%
Glucocorticoid receptor binding + 0.6442 64.42%
Aromatase binding + 0.6747 67.47%
PPAR gamma + 0.5991 59.91%
Honey bee toxicity - 0.6557 65.57%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9960 99.60%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.11% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.98% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 93.73% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.65% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 92.89% 90.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 92.11% 94.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.92% 97.25%
CHEMBL2581 P07339 Cathepsin D 91.90% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.03% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.26% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.94% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.04% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.11% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.55% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.95% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 84.99% 91.19%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 84.68% 92.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.21% 95.50%
CHEMBL5028 O14672 ADAM10 83.11% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.06% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.09% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.71% 99.23%

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.
Rubia oncotricha

Cross-Links

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PubChem 21672545
LOTUS LTS0173416
wikiData Q105217300