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12,29-Dihydroxy-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-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 9a7218e5-f864-4ae4-b6a9-45694f0e13cc
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name 12,29-dihydroxy-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-6,8,10,17,20(28),22,24,26-octaene-2,15-dione
SMILES (Canonical) CC1(C=CN2C(C(C3=C1NC4=CC=CC=C43)O)C(=O)N5C(C2=O)CC6(C5N(C7=CC=CC=C76)C(C)(C)C=C)O)C
SMILES (Isomeric) CC1(C=CN2C(C(C3=C1NC4=CC=CC=C43)O)C(=O)N5C(C2=O)CC6(C5N(C7=CC=CC=C76)C(C)(C)C=C)O)C
InChI InChI=1S/C32H34N4O4/c1-6-31(4,5)36-21-14-10-8-12-19(21)32(40)17-22-27(38)34-16-15-30(2,3)26-23(18-11-7-9-13-20(18)33-26)25(37)24(34)28(39)35(22)29(32)36/h6-16,22,24-25,29,33,37,40H,1,17H2,2-5H3
InChI Key AGEIPFHTGOFAIQ-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) 100.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.82
H-Bond Acceptor 5
H-Bond Donor 3
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-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-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 + 0.9738 97.38%
Caco-2 - 0.7405 74.05%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5264 52.64%
OATP2B1 inhibitior - 0.7137 71.37%
OATP1B1 inhibitior + 0.8510 85.10%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8964 89.64%
BSEP inhibitior + 0.9923 99.23%
P-glycoprotein inhibitior + 0.7953 79.53%
P-glycoprotein substrate + 0.6214 62.14%
CYP3A4 substrate + 0.7297 72.97%
CYP2C9 substrate - 0.5915 59.15%
CYP2D6 substrate - 0.8341 83.41%
CYP3A4 inhibition - 0.8772 87.72%
CYP2C9 inhibition - 0.6701 67.01%
CYP2C19 inhibition - 0.7095 70.95%
CYP2D6 inhibition - 0.8666 86.66%
CYP1A2 inhibition - 0.7053 70.53%
CYP2C8 inhibition + 0.5911 59.11%
CYP inhibitory promiscuity - 0.8092 80.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5033 50.33%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.8090 80.90%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6993 69.93%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8670 86.70%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7469 74.69%
Acute Oral Toxicity (c) III 0.5943 59.43%
Estrogen receptor binding + 0.7418 74.18%
Androgen receptor binding + 0.7411 74.11%
Thyroid receptor binding + 0.6947 69.47%
Glucocorticoid receptor binding + 0.7401 74.01%
Aromatase binding + 0.5629 56.29%
PPAR gamma + 0.6954 69.54%
Honey bee toxicity - 0.8138 81.38%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.6670 66.70%

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 96.79% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.38% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.37% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.93% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.18% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.12% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.82% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.77% 89.00%
CHEMBL1902 P62942 FK506-binding protein 1A 90.46% 97.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.81% 86.33%
CHEMBL3524 P56524 Histone deacetylase 4 86.59% 92.97%
CHEMBL1937 Q92769 Histone deacetylase 2 85.74% 94.75%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.97% 96.39%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.88% 88.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.79% 82.69%
CHEMBL240 Q12809 HERG 83.47% 89.76%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 83.24% 85.49%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.21% 97.14%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.19% 98.46%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.77% 93.65%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.72% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.50% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.09% 94.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.70% 100.00%
CHEMBL217 P14416 Dopamine D2 receptor 80.02% 95.62%

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 163063420
LOTUS LTS0013964
wikiData Q103816087