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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-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 c9aecab8-bcd3-4ab7-a813-fce9b453d8d2
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-6,8,10,17,20(28),22,24,26-octaene-2,15-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H34N4O3/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/h6-16,24-25,29,33,39H,1,17-18H2,2-5H3
InChI Key DRFHLOQDCWUMLI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H34N4O3
Molecular Weight 522.60 g/mol
Exact Mass 522.26309096 g/mol
Topological Polar Surface Area (TPSA) 79.90 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.33
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-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 + 0.9788 97.88%
Caco-2 - 0.6971 69.71%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6195 61.95%
OATP2B1 inhibitior - 0.7163 71.63%
OATP1B1 inhibitior + 0.8561 85.61%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8214 82.14%
BSEP inhibitior + 0.9931 99.31%
P-glycoprotein inhibitior + 0.8421 84.21%
P-glycoprotein substrate + 0.6399 63.99%
CYP3A4 substrate + 0.7256 72.56%
CYP2C9 substrate - 0.6017 60.17%
CYP2D6 substrate - 0.8441 84.41%
CYP3A4 inhibition - 0.7574 75.74%
CYP2C9 inhibition - 0.5748 57.48%
CYP2C19 inhibition - 0.5858 58.58%
CYP2D6 inhibition - 0.8258 82.58%
CYP1A2 inhibition - 0.7306 73.06%
CYP2C8 inhibition + 0.6078 60.78%
CYP inhibitory promiscuity - 0.5328 53.28%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5030 50.30%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9280 92.80%
Skin irritation - 0.8063 80.63%
Skin corrosion - 0.9348 93.48%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6852 68.52%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6409 64.09%
skin sensitisation - 0.8648 86.48%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6609 66.09%
Acute Oral Toxicity (c) III 0.5589 55.89%
Estrogen receptor binding + 0.7953 79.53%
Androgen receptor binding + 0.7433 74.33%
Thyroid receptor binding + 0.7163 71.63%
Glucocorticoid receptor binding + 0.7793 77.93%
Aromatase binding + 0.5495 54.95%
PPAR gamma + 0.7149 71.49%
Honey bee toxicity - 0.8149 81.49%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.7599 75.99%

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 96.84% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.83% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.75% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.73% 91.11%
CHEMBL1902 P62942 FK506-binding protein 1A 95.49% 97.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.43% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 94.34% 91.49%
CHEMBL2581 P07339 Cathepsin D 93.70% 98.95%
CHEMBL217 P14416 Dopamine D2 receptor 92.33% 95.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.11% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.03% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.08% 93.40%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.66% 89.00%
CHEMBL3524 P56524 Histone deacetylase 4 87.56% 92.97%
CHEMBL240 Q12809 HERG 87.01% 89.76%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.56% 88.56%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.77% 96.39%
CHEMBL4302 P08183 P-glycoprotein 1 83.64% 92.98%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.52% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.52% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.35% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.11% 97.14%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.08% 93.65%
CHEMBL2535 P11166 Glucose transporter 80.56% 98.75%

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 73100717
LOTUS LTS0010780
wikiData Q103818658