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12,29-Dihydroxy-19,19-dimethyl-7-(3-methylbut-2-enyl)-3,5,16,21-tetrazaheptacyclo[14.13.0.03,14.04,12.06,11.020,28.022,27]nonacosa-6,8,10,17,20(28),22,24,26-octaene-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 240ef97b-e37e-422a-b042-750075a25258
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name 12,29-dihydroxy-19,19-dimethyl-7-(3-methylbut-2-enyl)-3,5,16,21-tetrazaheptacyclo[14.13.0.03,14.04,12.06,11.020,28.022,27]nonacosa-6,8,10,17,20(28),22,24,26-octaene-2,15-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H34N4O4/c1-17(2)12-13-18-8-7-10-20-24(18)34-30-32(20,40)16-22-28(38)35-15-14-31(3,4)27-23(19-9-5-6-11-21(19)33-27)26(37)25(35)29(39)36(22)30/h5-12,14-15,22,25-26,30,33-34,37,40H,13,16H2,1-4H3
InChI Key UGFNMKNEBPTNSN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H34N4O4
Molecular Weight 538.60 g/mol
Exact Mass 538.25800558 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.97
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 12,29-Dihydroxy-19,19-dimethyl-7-(3-methylbut-2-enyl)-3,5,16,21-tetrazaheptacyclo[14.13.0.03,14.04,12.06,11.020,28.022,27]nonacosa-6,8,10,17,20(28),22,24,26-octaene-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 + 0.9678 96.78%
Caco-2 - 0.7868 78.68%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6018 60.18%
OATP2B1 inhibitior - 0.7123 71.23%
OATP1B1 inhibitior + 0.8545 85.45%
OATP1B3 inhibitior + 0.9365 93.65%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8964 89.64%
BSEP inhibitior + 0.9961 99.61%
P-glycoprotein inhibitior + 0.8020 80.20%
P-glycoprotein substrate + 0.7126 71.26%
CYP3A4 substrate + 0.7141 71.41%
CYP2C9 substrate - 0.5915 59.15%
CYP2D6 substrate - 0.8341 83.41%
CYP3A4 inhibition - 0.9262 92.62%
CYP2C9 inhibition - 0.6849 68.49%
CYP2C19 inhibition - 0.7145 71.45%
CYP2D6 inhibition - 0.8720 87.20%
CYP1A2 inhibition - 0.6985 69.85%
CYP2C8 inhibition + 0.5740 57.40%
CYP inhibitory promiscuity - 0.6509 65.09%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5358 53.58%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9459 94.59%
Skin irritation - 0.7852 78.52%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7868 78.68%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8510 85.10%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.6592 65.92%
Acute Oral Toxicity (c) III 0.5479 54.79%
Estrogen receptor binding + 0.7468 74.68%
Androgen receptor binding + 0.7335 73.35%
Thyroid receptor binding + 0.6597 65.97%
Glucocorticoid receptor binding + 0.7158 71.58%
Aromatase binding + 0.5219 52.19%
PPAR gamma + 0.7611 76.11%
Honey bee toxicity - 0.7944 79.44%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7793 77.93%

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 99.00% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.35% 96.09%
CHEMBL240 Q12809 HERG 98.32% 89.76%
CHEMBL2581 P07339 Cathepsin D 97.78% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.18% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.84% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.86% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.35% 94.45%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.21% 88.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.59% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 91.47% 90.17%
CHEMBL255 P29275 Adenosine A2b receptor 90.35% 98.59%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.71% 99.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.33% 93.99%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 88.85% 97.50%
CHEMBL3524 P56524 Histone deacetylase 4 88.63% 92.97%
CHEMBL1937 Q92769 Histone deacetylase 2 87.39% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.15% 100.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.89% 96.39%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.33% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.01% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.05% 92.62%
CHEMBL1914 P06276 Butyrylcholinesterase 82.22% 95.00%
CHEMBL1902 P62942 FK506-binding protein 1A 80.96% 97.05%

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 162916849
LOTUS LTS0046019
wikiData Q104198183