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8,11-Dihydroxy-18-[2-(2-hydroxypropan-2-yl)-4-prop-1-en-2-ylcyclobutyl]-1,2-dimethyl-7-prop-1-en-2-yl-23-azapentacyclo[12.10.0.02,11.05,10.017,22]tetracosa-9,17,19,21-tetraene-16,24-dione

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 b170e203-5770-4267-9dad-562bd776880f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
IUPAC Name 8,11-dihydroxy-18-[2-(2-hydroxypropan-2-yl)-4-prop-1-en-2-ylcyclobutyl]-1,2-dimethyl-7-prop-1-en-2-yl-23-azapentacyclo[12.10.0.02,11.05,10.017,22]tetracosa-9,17,19,21-tetraene-16,24-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H51NO5/c1-20(2)25-16-22-12-14-36(7)37(8)23(13-15-38(36,44)27(22)19-30(25)40)17-31(41)33-24(10-9-11-29(33)39-34(37)42)32-26(21(3)4)18-28(32)35(5,6)43/h9-11,19,22-23,25-26,28,30,32,40,43-44H,1,3,12-18H2,2,4-8H3,(H,39,42)
InChI Key AFDVDYAFHXSLEK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H51NO5
Molecular Weight 601.80 g/mol
Exact Mass 601.37672373 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 6.73
H-Bond Acceptor 5
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 8,11-Dihydroxy-18-[2-(2-hydroxypropan-2-yl)-4-prop-1-en-2-ylcyclobutyl]-1,2-dimethyl-7-prop-1-en-2-yl-23-azapentacyclo[12.10.0.02,11.05,10.017,22]tetracosa-9,17,19,21-tetraene-16,24-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 - 0.8131 81.31%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7140 71.40%
OATP2B1 inhibitior - 0.7143 71.43%
OATP1B1 inhibitior + 0.8883 88.83%
OATP1B3 inhibitior + 0.8989 89.89%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6893 68.93%
BSEP inhibitior + 0.9626 96.26%
P-glycoprotein inhibitior + 0.7219 72.19%
P-glycoprotein substrate + 0.7090 70.90%
CYP3A4 substrate + 0.7128 71.28%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8789 87.89%
CYP3A4 inhibition + 0.5304 53.04%
CYP2C9 inhibition - 0.6433 64.33%
CYP2C19 inhibition - 0.5315 53.15%
CYP2D6 inhibition - 0.9056 90.56%
CYP1A2 inhibition - 0.6651 66.51%
CYP2C8 inhibition + 0.7439 74.39%
CYP inhibitory promiscuity - 0.6974 69.74%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8611 86.11%
Carcinogenicity (trinary) Non-required 0.5663 56.63%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9306 93.06%
Skin irritation - 0.7391 73.91%
Skin corrosion - 0.9311 93.11%
Ames mutagenesis - 0.6370 63.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6501 65.01%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.5680 56.80%
skin sensitisation - 0.8279 82.79%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6657 66.57%
Acute Oral Toxicity (c) III 0.5801 58.01%
Estrogen receptor binding + 0.8163 81.63%
Androgen receptor binding + 0.7783 77.83%
Thyroid receptor binding + 0.5826 58.26%
Glucocorticoid receptor binding + 0.7824 78.24%
Aromatase binding + 0.7233 72.33%
PPAR gamma + 0.6943 69.43%
Honey bee toxicity - 0.7769 77.69%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9965 99.65%

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 98.57% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.56% 97.25%
CHEMBL284 P27487 Dipeptidyl peptidase IV 97.79% 95.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.94% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.64% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.13% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.57% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 94.26% 97.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.89% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.64% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.84% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.89% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.20% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.05% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.71% 82.69%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.63% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.42% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.94% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.60% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 84.46% 94.75%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.81% 97.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.67% 96.38%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.74% 93.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.72% 93.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.38% 96.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.75% 94.62%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.66% 94.23%
CHEMBL259 P32245 Melanocortin receptor 4 80.31% 95.38%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162816055
LOTUS LTS0021395
wikiData Q103816064