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[(11S,14S)-4-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-10-methyl-12-oxo-11-propan-2-yl-4,10,13-triazatricyclo[7.6.1.05,16]hexadeca-1,5,7,9(16)-tetraen-14-yl]methyl acetate

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 ed0a501a-efd0-42cc-9885-2cd3b3eafb91
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Aminoquinolines and derivatives
IUPAC Name [(11S,14S)-4-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-10-methyl-12-oxo-11-propan-2-yl-4,10,13-triazatricyclo[7.6.1.05,16]hexadeca-1,5,7,9(16)-tetraen-14-yl]methyl acetate
SMILES (Canonical) CC(C)C1C(=O)NC(CC2=CCN(C3=CC=CC(=C23)N1C)C(C)(CCC=C(C)C)C=C)COC(=O)C
SMILES (Isomeric) CC(C)[C@H]1C(=O)N[C@@H](CC2=CCN(C3=CC=CC(=C23)N1C)[C@](C)(CCC=C(C)C)C=C)COC(=O)C
InChI InChI=1S/C30H43N3O3/c1-9-30(7,16-11-12-20(2)3)33-17-15-23-18-24(19-36-22(6)34)31-29(35)28(21(4)5)32(8)25-13-10-14-26(33)27(23)25/h9-10,12-15,21,24,28H,1,11,16-19H2,2-8H3,(H,31,35)/t24-,28-,30-/m0/s1
InChI Key ULXFKLAVFJFHTL-GVTDLTHXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H43N3O3
Molecular Weight 493.70 g/mol
Exact Mass 493.33044224 g/mol
Topological Polar Surface Area (TPSA) 61.90 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.49
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(11S,14S)-4-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-10-methyl-12-oxo-11-propan-2-yl-4,10,13-triazatricyclo[7.6.1.05,16]hexadeca-1,5,7,9(16)-tetraen-14-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9548 95.48%
Caco-2 - 0.5929 59.29%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6910 69.10%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior + 0.8767 87.67%
OATP1B3 inhibitior + 0.9330 93.30%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.5572 55.72%
BSEP inhibitior + 0.9871 98.71%
P-glycoprotein inhibitior + 0.8614 86.14%
P-glycoprotein substrate + 0.6003 60.03%
CYP3A4 substrate + 0.6724 67.24%
CYP2C9 substrate - 0.8080 80.80%
CYP2D6 substrate - 0.7758 77.58%
CYP3A4 inhibition + 0.7515 75.15%
CYP2C9 inhibition - 0.6649 66.49%
CYP2C19 inhibition - 0.6128 61.28%
CYP2D6 inhibition - 0.8502 85.02%
CYP1A2 inhibition + 0.5800 58.00%
CYP2C8 inhibition + 0.5924 59.24%
CYP inhibitory promiscuity - 0.6665 66.65%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6247 62.47%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9676 96.76%
Skin irritation - 0.7606 76.06%
Skin corrosion - 0.9211 92.11%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8953 89.53%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5535 55.35%
skin sensitisation - 0.8407 84.07%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8107 81.07%
Acute Oral Toxicity (c) III 0.6297 62.97%
Estrogen receptor binding + 0.6730 67.30%
Androgen receptor binding + 0.6074 60.74%
Thyroid receptor binding + 0.5615 56.15%
Glucocorticoid receptor binding + 0.6145 61.45%
Aromatase binding - 0.5310 53.10%
PPAR gamma + 0.7121 71.21%
Honey bee toxicity - 0.7705 77.05%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9944 99.44%

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
CHEMBL2581 P07339 Cathepsin D 99.47% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.76% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.27% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.69% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.81% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 93.00% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.53% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.84% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.88% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 89.81% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.44% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.10% 89.00%
CHEMBL5028 O14672 ADAM10 88.75% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.89% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.60% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 87.56% 91.19%
CHEMBL1937 Q92769 Histone deacetylase 2 87.11% 94.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.06% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.78% 99.23%
CHEMBL255 P29275 Adenosine A2b receptor 83.77% 98.59%
CHEMBL3401 O75469 Pregnane X receptor 83.65% 94.73%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.53% 93.65%
CHEMBL3691 Q13822 Autotaxin 82.94% 96.39%
CHEMBL2535 P11166 Glucose transporter 82.71% 98.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.56% 91.24%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.67% 85.14%

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 163188500
LOTUS LTS0082384
wikiData Q105275404