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7-Hydroxy-12-(7-hydroxy-8-methoxy-18-oxo-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10,20-tetraen-9-yl)-5,15-diazatetracyclo[10.3.1.01,5.06,11]hexadeca-6(11),7,9-triene-4,16-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 c65139f1-9a8a-4bf2-8b93-d0d82fd687af
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name 7-hydroxy-12-(7-hydroxy-8-methoxy-18-oxo-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10,20-tetraen-9-yl)-5,15-diazatetracyclo[10.3.1.01,5.06,11]hexadeca-6(11),7,9-triene-4,16-dione
SMILES (Canonical) CCC(=O)N1C2CCC34CC(=O)OC35C2(CCN5CC=C4)C6=CC(=C(C(=C61)O)OC)C78CCNC9(C7=O)CCC(=O)N9C1=C8C=CC=C1O
SMILES (Isomeric) CCC(=O)N1C2CCC34CC(=O)OC35C2(CCN5CC=C4)C6=CC(=C(C(=C61)O)OC)C78CCNC9(C7=O)CCC(=O)N9C1=C8C=CC=C1O
InChI InChI=1S/C37H38N4O8/c1-3-25(43)40-24-8-11-33-10-5-16-39-17-14-35(24,37(33,39)49-27(45)19-33)21-18-22(31(48-2)30(46)29(21)40)34-13-15-38-36(32(34)47)12-9-26(44)41(36)28-20(34)6-4-7-23(28)42/h4-7,10,18,24,38,42,46H,3,8-9,11-17,19H2,1-2H3
InChI Key NZMGEZAQKYJJHP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H38N4O8
Molecular Weight 666.70 g/mol
Exact Mass 666.26896418 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.85
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-Hydroxy-12-(7-hydroxy-8-methoxy-18-oxo-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10,20-tetraen-9-yl)-5,15-diazatetracyclo[10.3.1.01,5.06,11]hexadeca-6(11),7,9-triene-4,16-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9587 95.87%
Caco-2 - 0.8157 81.57%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5980 59.80%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.8376 83.76%
OATP1B3 inhibitior + 0.9330 93.30%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9910 99.10%
P-glycoprotein inhibitior + 0.8134 81.34%
P-glycoprotein substrate + 0.7819 78.19%
CYP3A4 substrate + 0.7376 73.76%
CYP2C9 substrate - 0.7942 79.42%
CYP2D6 substrate - 0.8228 82.28%
CYP3A4 inhibition + 0.5935 59.35%
CYP2C9 inhibition - 0.5330 53.30%
CYP2C19 inhibition - 0.6346 63.46%
CYP2D6 inhibition - 0.7779 77.79%
CYP1A2 inhibition - 0.8819 88.19%
CYP2C8 inhibition + 0.7927 79.27%
CYP inhibitory promiscuity - 0.6980 69.80%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5912 59.12%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9290 92.90%
Skin irritation - 0.7855 78.55%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.6028 60.28%
Human Ether-a-go-go-Related Gene inhibition - 0.4200 42.00%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.6676 66.76%
skin sensitisation - 0.8747 87.47%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8503 85.03%
Acute Oral Toxicity (c) III 0.6129 61.29%
Estrogen receptor binding + 0.8349 83.49%
Androgen receptor binding + 0.7788 77.88%
Thyroid receptor binding + 0.5907 59.07%
Glucocorticoid receptor binding + 0.7808 78.08%
Aromatase binding + 0.6345 63.45%
PPAR gamma + 0.7328 73.28%
Honey bee toxicity - 0.7686 76.86%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8772 87.72%

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 99.24% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.15% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.03% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.56% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 98.26% 83.82%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.39% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.02% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.75% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.05% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.66% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.49% 85.14%
CHEMBL4581 P52732 Kinesin-like protein 1 90.27% 93.18%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.51% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.27% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.26% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.43% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.38% 90.71%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 85.27% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.48% 99.23%
CHEMBL5028 O14672 ADAM10 83.93% 97.50%
CHEMBL4208 P20618 Proteasome component C5 83.58% 90.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.20% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.78% 92.62%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.67% 90.24%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.24% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Haplophyton cimicidum

Cross-Links

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PubChem 162852009
LOTUS LTS0020581
wikiData Q105188271