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1,13,27,37-Tetrazaoctacyclo[20.16.2.19,13.09,40.010,24.025,37.026,34.028,33]hentetraconta-5,18,26(34),28,30,32-hexaene-22,23-diol

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 6d8c513c-f6a1-4eab-9c51-ab724fea954e
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name 1,13,27,37-tetrazaoctacyclo[20.16.2.19,13.09,40.010,24.025,37.026,34.028,33]hentetraconta-5,18,26(34),28,30,32-hexaene-22,23-diol
SMILES (Canonical) C1CCN2CCC3C4C5C6=C(CCN5CN7CCCC=CCCC3(C2)C(C7)C(C4O)(CCC=CC1)O)C8=CC=CC=C8N6
SMILES (Isomeric) C1CCN2CCC3C4C5C6=C(CCN5CN7CCCC=CCCC3(C2)C(C7)C(C4O)(CCC=CC1)O)C8=CC=CC=C8N6
InChI InChI=1S/C37H52N4O2/c42-35-32-29-17-22-39-20-12-6-2-1-5-11-19-37(35,43)31-24-40(21-13-7-3-4-10-18-36(29,31)25-39)26-41-23-16-28-27-14-8-9-15-30(27)38-33(28)34(32)41/h1,3-5,8-9,14-15,29,31-32,34-35,38,42-43H,2,6-7,10-13,16-26H2
InChI Key LQRISKDOBUUMTI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H52N4O2
Molecular Weight 584.80 g/mol
Exact Mass 584.40902691 g/mol
Topological Polar Surface Area (TPSA) 66.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.64
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,13,27,37-Tetrazaoctacyclo[20.16.2.19,13.09,40.010,24.025,37.026,34.028,33]hentetraconta-5,18,26(34),28,30,32-hexaene-22,23-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9854 98.54%
Caco-2 - 0.7530 75.30%
Blood Brain Barrier + 0.8379 83.79%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6205 62.05%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8734 87.34%
OATP1B3 inhibitior + 0.9444 94.44%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9641 96.41%
P-glycoprotein inhibitior + 0.7031 70.31%
P-glycoprotein substrate + 0.5831 58.31%
CYP3A4 substrate + 0.7145 71.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6953 69.53%
CYP3A4 inhibition - 0.6892 68.92%
CYP2C9 inhibition - 0.8470 84.70%
CYP2C19 inhibition - 0.7695 76.95%
CYP2D6 inhibition + 0.5401 54.01%
CYP1A2 inhibition - 0.6621 66.21%
CYP2C8 inhibition + 0.5743 57.43%
CYP inhibitory promiscuity - 0.8399 83.99%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5760 57.60%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9506 95.06%
Skin irritation - 0.7228 72.28%
Skin corrosion - 0.9197 91.97%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7170 71.70%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.6574 65.74%
skin sensitisation - 0.8300 83.00%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8572 85.72%
Acute Oral Toxicity (c) III 0.5311 53.11%
Estrogen receptor binding + 0.7120 71.20%
Androgen receptor binding + 0.7107 71.07%
Thyroid receptor binding + 0.5216 52.16%
Glucocorticoid receptor binding - 0.5382 53.82%
Aromatase binding - 0.5245 52.45%
PPAR gamma - 0.4938 49.38%
Honey bee toxicity - 0.7791 77.91%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity - 0.6333 63.33%

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 97.74% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.01% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.72% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.24% 96.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 93.19% 94.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.98% 93.99%
CHEMBL2581 P07339 Cathepsin D 92.45% 98.95%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.03% 88.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.97% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.07% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.04% 92.94%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.86% 93.40%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.18% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.48% 90.08%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.24% 94.08%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.31% 91.71%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.11% 94.62%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.00% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.58% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.02% 100.00%
CHEMBL238 Q01959 Dopamine transporter 84.86% 95.88%
CHEMBL2535 P11166 Glucose transporter 84.59% 98.75%
CHEMBL5646 Q6L5J4 FML2_HUMAN 84.52% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.20% 100.00%
CHEMBL5028 O14672 ADAM10 82.61% 97.50%
CHEMBL233 P35372 Mu opioid receptor 82.59% 97.93%
CHEMBL4302 P08183 P-glycoprotein 1 82.35% 92.98%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.08% 91.81%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.93% 97.50%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 81.83% 81.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.82% 97.64%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.77% 95.00%

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.
There are no matching plants.

Cross-Links

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PubChem 163104933
LOTUS LTS0067429
wikiData Q105155716