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[(3Z,5S,6Z,14S,16Z)-5-tert-butyl-12-hydroxy-2,9-dimethyl-10-propan-2-yl-1,12,15-triazatetracyclo[16.2.1.08,20.011,19]henicosa-3,6,8(20),10,16,18-hexaen-14-yl]methanol

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 e7bbcf9f-f7cb-438e-99ec-b8490dd9f44d
Taxonomy Organoheterocyclic compounds > Indoles and derivatives
IUPAC Name [(3Z,5S,6Z,14S,16Z)-5-tert-butyl-12-hydroxy-2,9-dimethyl-10-propan-2-yl-1,12,15-triazatetracyclo[16.2.1.08,20.011,19]henicosa-3,6,8(20),10,16,18-hexaen-14-yl]methanol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H41N3O2/c1-17(2)24-19(4)23-11-10-21(28(5,6)7)9-8-18(3)30-14-20-12-13-29-22(16-32)15-31(33)27(24)25(20)26(23)30/h8-13,17-19,21-22,29,32-33H,14-16H2,1-7H3/b9-8-,11-10-,13-12-/t18?,19?,21-,22+/m1/s1
InChI Key BTZBEJAIGWIFHY-SRTMKZFPSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C28H41N3O2
Molecular Weight 451.60 g/mol
Exact Mass 451.31987756 g/mol
Topological Polar Surface Area (TPSA) 59.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.76
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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Azonino(3,2,1-hi)-1,4-diazonino(7,6,5-cd)indol-3(4H)-one, 14-(1,1-dimethylethyl)-1,2,5,6,9,12,13,14-octahydro-5-(hydroxymethyl)-1,11-dimethyl-2-(1-methylethyl)-, (2S,5S,10Z,14R)-

2D Structure

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2D Structure of [(3Z,5S,6Z,14S,16Z)-5-tert-butyl-12-hydroxy-2,9-dimethyl-10-propan-2-yl-1,12,15-triazatetracyclo[16.2.1.08,20.011,19]henicosa-3,6,8(20),10,16,18-hexaen-14-yl]methanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9269 92.69%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.5205 52.05%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8798 87.98%
OATP1B3 inhibitior + 0.9379 93.79%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8734 87.34%
P-glycoprotein inhibitior + 0.7005 70.05%
P-glycoprotein substrate + 0.7380 73.80%
CYP3A4 substrate + 0.6157 61.57%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.7683 76.83%
CYP3A4 inhibition - 0.9390 93.90%
CYP2C9 inhibition - 0.7593 75.93%
CYP2C19 inhibition - 0.7002 70.02%
CYP2D6 inhibition - 0.8390 83.90%
CYP1A2 inhibition - 0.7118 71.18%
CYP2C8 inhibition - 0.5979 59.79%
CYP inhibitory promiscuity - 0.7566 75.66%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.4789 47.89%
Eye corrosion - 0.9750 97.50%
Eye irritation - 0.9715 97.15%
Skin irritation - 0.7414 74.14%
Skin corrosion - 0.9015 90.15%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8337 83.37%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.6576 65.76%
skin sensitisation - 0.8108 81.08%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7978 79.78%
Acute Oral Toxicity (c) III 0.5745 57.45%
Estrogen receptor binding + 0.8287 82.87%
Androgen receptor binding + 0.7112 71.12%
Thyroid receptor binding + 0.7417 74.17%
Glucocorticoid receptor binding + 0.6058 60.58%
Aromatase binding + 0.5994 59.94%
PPAR gamma + 0.7085 70.85%
Honey bee toxicity - 0.8421 84.21%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity - 0.5182 51.82%

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 97.88% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.00% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.57% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.88% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.98% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.52% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.37% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.10% 88.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.90% 97.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.93% 98.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.12% 92.86%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.06% 96.90%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 82.83% 97.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.20% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 81.75% 97.79%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.42% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.41% 89.34%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 81.41% 87.16%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.08% 92.68%
CHEMBL4072 P07858 Cathepsin B 81.05% 93.67%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.44% 93.65%

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.
There are no matching plants.

Cross-Links

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PubChem 6442440
LOTUS LTS0260104
wikiData Q104945971