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(1Z,4S,12R,14R,17Z)-12-hydroxy-19,19-dimethyl-5-(3-methylbut-2-enyl)-3,5,16,21-tetrazaheptacyclo[14.13.0.03,14.04,12.06,11.020,28.022,27]nonacosa-1(29),6,8,10,17,20(28),22,24,26-nonaene-2,15-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 ffafba6d-9412-4d59-a3d4-5c987e808322
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1Z,4S,12R,14R,17Z)-12-hydroxy-19,19-dimethyl-5-(3-methylbut-2-enyl)-3,5,16,21-tetrazaheptacyclo[14.13.0.03,14.04,12.06,11.020,28.022,27]nonacosa-1(29),6,8,10,17,20(28),22,24,26-nonaene-2,15-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H32N4O3/c1-19(2)13-15-35-24-12-8-6-10-22(24)32(39)18-26-28(37)34-16-14-31(3,4)27-21(20-9-5-7-11-23(20)33-27)17-25(34)29(38)36(26)30(32)35/h5-14,16-17,26,30,33,39H,15,18H2,1-4H3/b16-14-,25-17-/t26-,30+,32-/m1/s1
InChI Key FMCOJPLWUMWVIO-QCLJPYAASA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C32H32N4O3
Molecular Weight 520.60 g/mol
Exact Mass 520.24744090 g/mol
Topological Polar Surface Area (TPSA) 79.90 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.76
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1Z,4S,12R,14R,17Z)-12-hydroxy-19,19-dimethyl-5-(3-methylbut-2-enyl)-3,5,16,21-tetrazaheptacyclo[14.13.0.03,14.04,12.06,11.020,28.022,27]nonacosa-1(29),6,8,10,17,20(28),22,24,26-nonaene-2,15-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9865 98.65%
Caco-2 - 0.6774 67.74%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7655 76.55%
OATP2B1 inhibitior - 0.7172 71.72%
OATP1B1 inhibitior + 0.8361 83.61%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7649 76.49%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8880 88.80%
P-glycoprotein substrate + 0.7298 72.98%
CYP3A4 substrate + 0.7050 70.50%
CYP2C9 substrate - 0.6052 60.52%
CYP2D6 substrate - 0.8681 86.81%
CYP3A4 inhibition - 0.7365 73.65%
CYP2C9 inhibition + 0.5501 55.01%
CYP2C19 inhibition - 0.5578 55.78%
CYP2D6 inhibition - 0.8418 84.18%
CYP1A2 inhibition - 0.7267 72.67%
CYP2C8 inhibition + 0.5900 59.00%
CYP inhibitory promiscuity + 0.7169 71.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5405 54.05%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9433 94.33%
Skin irritation - 0.7905 79.05%
Skin corrosion - 0.9305 93.05%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7245 72.45%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5073 50.73%
skin sensitisation - 0.8524 85.24%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.4509 45.09%
Acute Oral Toxicity (c) III 0.5739 57.39%
Estrogen receptor binding + 0.8136 81.36%
Androgen receptor binding + 0.7368 73.68%
Thyroid receptor binding + 0.7324 73.24%
Glucocorticoid receptor binding + 0.7256 72.56%
Aromatase binding + 0.5314 53.14%
PPAR gamma + 0.7971 79.71%
Honey bee toxicity - 0.8078 80.78%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8666 86.66%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.25% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.82% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.96% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.51% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.24% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.31% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 89.54% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.05% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.93% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 87.92% 98.59%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.57% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.85% 89.00%
CHEMBL240 Q12809 HERG 85.85% 89.76%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.74% 88.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.04% 86.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.32% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.16% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 83.90% 97.05%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.97% 93.00%
CHEMBL4208 P20618 Proteasome component C5 80.91% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.07% 97.14%

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 44558987
LOTUS LTS0024652
wikiData Q104997712