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(10S,13S)-5-[(3R)-6-hydroxy-3,6,7-trimethyloct-1-en-3-yl]-13-(methoxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-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 fe94c194-0319-465a-a80a-b2f637c5277b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
IUPAC Name (10S,13S)-5-[(3R)-6-hydroxy-3,6,7-trimethyloct-1-en-3-yl]-13-(methoxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H45N3O3/c1-10-28(6,13-14-29(7,34)19(4)5)22-11-12-23-24-20(16-30-25(22)24)15-21(17-35-9)31-27(33)26(18(2)3)32(23)8/h10-12,16,18-19,21,26,30,34H,1,13-15,17H2,2-9H3,(H,31,33)/t21-,26-,28-,29?/m0/s1
InChI Key WEUZJJDCWFFQKO-PTCIHMMMSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C29H45N3O3
Molecular Weight 483.70 g/mol
Exact Mass 483.34609231 g/mol
Topological Polar Surface Area (TPSA) 77.60 Ų
XlogP 5.90
Atomic LogP (AlogP) 4.95
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (10S,13S)-5-[(3R)-6-hydroxy-3,6,7-trimethyloct-1-en-3-yl]-13-(methoxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9776 97.76%
Caco-2 - 0.6407 64.07%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5111 51.11%
OATP2B1 inhibitior - 0.7127 71.27%
OATP1B1 inhibitior + 0.8772 87.72%
OATP1B3 inhibitior + 0.9335 93.35%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9070 90.70%
P-glycoprotein inhibitior + 0.7354 73.54%
P-glycoprotein substrate + 0.6835 68.35%
CYP3A4 substrate + 0.6677 66.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7827 78.27%
CYP3A4 inhibition + 0.7960 79.60%
CYP2C9 inhibition - 0.7410 74.10%
CYP2C19 inhibition - 0.7168 71.68%
CYP2D6 inhibition - 0.8224 82.24%
CYP1A2 inhibition - 0.7019 70.19%
CYP2C8 inhibition + 0.4678 46.78%
CYP inhibitory promiscuity - 0.6631 66.31%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6246 62.46%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9604 96.04%
Skin irritation - 0.7775 77.75%
Skin corrosion - 0.9108 91.08%
Ames mutagenesis - 0.5164 51.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7436 74.36%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.5823 58.23%
skin sensitisation - 0.8614 86.14%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.9171 91.71%
Acute Oral Toxicity (c) III 0.6052 60.52%
Estrogen receptor binding + 0.6787 67.87%
Androgen receptor binding + 0.6224 62.24%
Thyroid receptor binding + 0.6960 69.60%
Glucocorticoid receptor binding + 0.6482 64.82%
Aromatase binding + 0.6728 67.28%
PPAR gamma + 0.6442 64.42%
Honey bee toxicity - 0.7156 71.56%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8628 86.28%

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 98.75% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.79% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.69% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.92% 94.45%
CHEMBL228 P31645 Serotonin transporter 93.40% 95.51%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.48% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.51% 89.34%
CHEMBL2996 Q05655 Protein kinase C delta 90.46% 97.79%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.36% 91.03%
CHEMBL4208 P20618 Proteasome component C5 89.50% 90.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.81% 93.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.63% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.39% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.69% 89.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.31% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.26% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 84.89% 94.73%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.84% 95.56%
CHEMBL1907 P15144 Aminopeptidase N 84.51% 93.31%
CHEMBL2535 P11166 Glucose transporter 84.34% 98.75%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.70% 92.68%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.57% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.78% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.52% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.27% 93.99%
CHEMBL3384 Q16512 Protein kinase N1 80.25% 80.71%

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 14829373
LOTUS LTS0275980
wikiData Q105303596