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17-(4-Amino-3-methylbutyl)-9,27-dihydroxy-6,10,13,27-tetramethyl-22-methylidene-14-(4-methyl-5-oxooxolan-2-yl)-28,29,30-trioxapentacyclo[22.3.1.11,4.14,7.012,17]triaconta-10,13-dien-18-one

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 66e3a326-4601-4861-94b2-d7fe9ad28264
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
IUPAC Name 17-(4-amino-3-methylbutyl)-9,27-dihydroxy-6,10,13,27-tetramethyl-22-methylidene-14-(4-methyl-5-oxooxolan-2-yl)-28,29,30-trioxapentacyclo[22.3.1.11,4.14,7.012,17]triaconta-10,13-dien-18-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H65NO8/c1-25-9-8-10-37(45)40(15-11-26(2)24-43)16-13-32(36-21-28(4)38(46)48-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(50-35)17-18-42(51-41)39(7,47)14-12-31(19-25)49-42/h20,26,28-29,31,33-36,44,47H,1,8-19,21-24,43H2,2-7H3
InChI Key ADNABQGXTLLQSS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H65NO8
Molecular Weight 712.00 g/mol
Exact Mass 711.47101803 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 6.98
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(4-Amino-3-methylbutyl)-9,27-dihydroxy-6,10,13,27-tetramethyl-22-methylidene-14-(4-methyl-5-oxooxolan-2-yl)-28,29,30-trioxapentacyclo[22.3.1.11,4.14,7.012,17]triaconta-10,13-dien-18-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8598 85.98%
Caco-2 - 0.8299 82.99%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5925 59.25%
OATP2B1 inhibitior - 0.5717 57.17%
OATP1B1 inhibitior + 0.8347 83.47%
OATP1B3 inhibitior + 0.9074 90.74%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9409 94.09%
P-glycoprotein inhibitior + 0.7794 77.94%
P-glycoprotein substrate + 0.7903 79.03%
CYP3A4 substrate + 0.7374 73.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8362 83.62%
CYP3A4 inhibition - 0.6616 66.16%
CYP2C9 inhibition - 0.8494 84.94%
CYP2C19 inhibition - 0.8220 82.20%
CYP2D6 inhibition - 0.9379 93.79%
CYP1A2 inhibition - 0.8551 85.51%
CYP2C8 inhibition + 0.7344 73.44%
CYP inhibitory promiscuity - 0.9522 95.22%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.4431 44.31%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9161 91.61%
Skin irritation - 0.5682 56.82%
Skin corrosion - 0.9119 91.19%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6675 66.75%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.5605 56.05%
skin sensitisation - 0.8488 84.88%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8172 81.72%
Acute Oral Toxicity (c) III 0.3998 39.98%
Estrogen receptor binding + 0.7074 70.74%
Androgen receptor binding + 0.7430 74.30%
Thyroid receptor binding - 0.5274 52.74%
Glucocorticoid receptor binding + 0.7407 74.07%
Aromatase binding + 0.6689 66.89%
PPAR gamma + 0.6548 65.48%
Honey bee toxicity - 0.6796 67.96%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9495 94.95%

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 96.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.12% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.85% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.93% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 92.71% 97.79%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.53% 90.08%
CHEMBL2581 P07339 Cathepsin D 92.52% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 91.76% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.04% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.38% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.15% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.05% 90.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 89.69% 93.04%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 89.28% 86.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.36% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.69% 96.61%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.67% 96.38%
CHEMBL4581 P52732 Kinesin-like protein 1 86.88% 93.18%
CHEMBL3012 Q13946 Phosphodiesterase 7A 86.52% 99.29%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.34% 85.14%
CHEMBL325 Q13547 Histone deacetylase 1 84.91% 95.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.93% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.82% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.72% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.59% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.54% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.07% 93.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.75% 96.90%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.40% 95.50%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.30% 98.46%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.19% 96.47%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.05% 93.03%

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 73808088
LOTUS LTS0130344
wikiData Q104909687