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12-Hydroxy-19,19-dimethyl-5-(2-methylbut-3-en-2-yl)-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 57a5c521-9a30-412b-97c7-51d498cdce98
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name 12-hydroxy-19,19-dimethyl-5-(2-methylbut-3-en-2-yl)-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) CC1(C=CN2C(=CC3=C1NC4=CC=CC=C43)C(=O)N5C(C2=O)CC6(C5N(C7=CC=CC=C76)C(C)(C)C=C)O)C
SMILES (Isomeric) CC1(C=CN2C(=CC3=C1NC4=CC=CC=C43)C(=O)N5C(C2=O)CC6(C5N(C7=CC=CC=C76)C(C)(C)C=C)O)C
InChI InChI=1S/C32H32N4O3/c1-6-31(4,5)36-23-14-10-8-12-21(23)32(39)18-25-27(37)34-16-15-30(2,3)26-20(19-11-7-9-13-22(19)33-26)17-24(34)28(38)35(25)29(32)36/h6-17,25,29,33,39H,1,18H2,2-5H3
InChI Key XOYCJCSLHCTYSV-UHFFFAOYSA-N
Popularity 0 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 4.80
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 12-Hydroxy-19,19-dimethyl-5-(2-methylbut-3-en-2-yl)-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 + 0.9912 99.12%
Caco-2 - 0.7304 73.04%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6906 69.06%
OATP2B1 inhibitior - 0.7153 71.53%
OATP1B1 inhibitior + 0.8505 85.05%
OATP1B3 inhibitior + 0.9375 93.75%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8464 84.64%
BSEP inhibitior + 0.9946 99.46%
P-glycoprotein inhibitior + 0.8540 85.40%
P-glycoprotein substrate + 0.6705 67.05%
CYP3A4 substrate + 0.7246 72.46%
CYP2C9 substrate - 0.6052 60.52%
CYP2D6 substrate - 0.8681 86.81%
CYP3A4 inhibition - 0.6437 64.37%
CYP2C9 inhibition + 0.5476 54.76%
CYP2C19 inhibition - 0.5227 52.27%
CYP2D6 inhibition - 0.8101 81.01%
CYP1A2 inhibition - 0.6405 64.05%
CYP2C8 inhibition + 0.6357 63.57%
CYP inhibitory promiscuity + 0.5075 50.75%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.4891 48.91%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9165 91.65%
Skin irritation - 0.8040 80.40%
Skin corrosion - 0.9352 93.52%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7637 76.37%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5909 59.09%
skin sensitisation - 0.8572 85.72%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6413 64.13%
Acute Oral Toxicity (c) III 0.5636 56.36%
Estrogen receptor binding + 0.7667 76.67%
Androgen receptor binding + 0.7714 77.14%
Thyroid receptor binding + 0.7355 73.55%
Glucocorticoid receptor binding + 0.7648 76.48%
Aromatase binding + 0.5831 58.31%
PPAR gamma + 0.7500 75.00%
Honey bee toxicity - 0.8100 81.00%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.7791 77.91%

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 97.28% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.09% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.69% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.60% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.96% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.88% 99.23%
CHEMBL1902 P62942 FK506-binding protein 1A 92.75% 97.05%
CHEMBL3524 P56524 Histone deacetylase 4 89.60% 92.97%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.68% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.09% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.38% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.30% 82.69%
CHEMBL240 Q12809 HERG 85.03% 89.76%
CHEMBL1951 P21397 Monoamine oxidase A 84.27% 91.49%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 84.24% 94.78%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.24% 88.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.94% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.58% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.31% 97.14%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.50% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.39% 93.40%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.53% 94.62%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.35% 85.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.35% 95.89%

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 494421
LOTUS LTS0256567
wikiData Q105338020