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(+)-Cycleatjehine

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 cc59ab17-7433-484c-8791-c79bf4500faa
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (16S)-25,35-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaene-10,21-diol
SMILES (Canonical) CN1CCC2=CC(=C3C(=C2C1CC4=CC(=C(C=C4)O)OC5=C(C=C6C=CN=C(C6=C5)CC7=CC=C(CO3)C=C7)OC)O)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C(=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=C(C=C6C=CN=C(C6=C5)CC7=CC=C(CO3)C=C7)OC)O)OC
InChI InChI=1S/C36H34N2O6/c1-38-13-11-25-18-33(42-3)36-35(40)34(25)28(38)15-23-8-9-29(39)30(16-23)44-32-19-26-24(17-31(32)41-2)10-12-37-27(26)14-21-4-6-22(7-5-21)20-43-36/h4-10,12,16-19,28,39-40H,11,13-15,20H2,1-3H3/t28-/m0/s1
InChI Key JDQUPOMQSBZZHW-NDEPHWFRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H34N2O6
Molecular Weight 590.70 g/mol
Exact Mass 590.24168681 g/mol
Topological Polar Surface Area (TPSA) 93.50 Ų
XlogP 6.20
Atomic LogP (AlogP) 6.71
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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CHEMBL502592

2D Structure

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2D Structure of (+)-Cycleatjehine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7474 74.74%
Caco-2 - 0.7341 73.41%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4274 42.74%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.9145 91.45%
OATP1B3 inhibitior + 0.9441 94.41%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9858 98.58%
P-glycoprotein inhibitior + 0.9312 93.12%
P-glycoprotein substrate + 0.7577 75.77%
CYP3A4 substrate + 0.6896 68.96%
CYP2C9 substrate - 0.6036 60.36%
CYP2D6 substrate + 0.6253 62.53%
CYP3A4 inhibition - 0.8751 87.51%
CYP2C9 inhibition - 0.9279 92.79%
CYP2C19 inhibition - 0.9116 91.16%
CYP2D6 inhibition - 0.9286 92.86%
CYP1A2 inhibition - 0.7719 77.19%
CYP2C8 inhibition + 0.7521 75.21%
CYP inhibitory promiscuity - 0.8658 86.58%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6247 62.47%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9423 94.23%
Skin irritation - 0.7907 79.07%
Skin corrosion - 0.9535 95.35%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9012 90.12%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5823 58.23%
skin sensitisation - 0.8824 88.24%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.9401 94.01%
Acute Oral Toxicity (c) III 0.7388 73.88%
Estrogen receptor binding + 0.8568 85.68%
Androgen receptor binding + 0.7424 74.24%
Thyroid receptor binding + 0.6874 68.74%
Glucocorticoid receptor binding + 0.8635 86.35%
Aromatase binding + 0.6859 68.59%
PPAR gamma + 0.7152 71.52%
Honey bee toxicity - 0.8064 80.64%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.6401 64.01%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.57% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.91% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.78% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.78% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.57% 94.00%
CHEMBL2056 P21728 Dopamine D1 receptor 94.38% 91.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.83% 94.45%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 93.16% 95.78%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.80% 92.94%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.50% 93.40%
CHEMBL5747 Q92793 CREB-binding protein 92.01% 95.12%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 91.39% 90.95%
CHEMBL2535 P11166 Glucose transporter 91.22% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.19% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.70% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.59% 99.15%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 89.55% 96.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.01% 82.38%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.71% 89.62%
CHEMBL2243 O00519 Anandamide amidohydrolase 88.66% 97.53%
CHEMBL2581 P07339 Cathepsin D 88.64% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.58% 93.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.17% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.27% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.01% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.75% 100.00%
CHEMBL217 P14416 Dopamine D2 receptor 85.46% 95.62%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.45% 96.39%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.04% 86.33%
CHEMBL4208 P20618 Proteasome component C5 84.54% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.11% 99.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.08% 91.03%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 80.62% 82.67%

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.
Cyclea atjehensis

Cross-Links

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PubChem 44559030
LOTUS LTS0197120
wikiData Q105125676