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(+)-Cycleatjehenine

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 a80f8b84-ab65-401d-a555-5496cfd71393
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (16S)-21,25,35-trimethoxy-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-tetradecaen-10-ol
SMILES (Canonical) CN1CCC2=CC(=C3C(=C2C1CC4=CC(=C(C=C4)OC)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)OC)OC5=C(C=C6C=CN=C(C6=C5)CC7=CC=C(CO3)C=C7)OC)O)OC
InChI InChI=1S/C37H36N2O6/c1-39-14-12-26-19-34(43-4)37-36(40)35(26)29(39)16-24-9-10-30(41-2)32(17-24)45-33-20-27-25(18-31(33)42-3)11-13-38-28(27)15-22-5-7-23(8-6-22)21-44-37/h5-11,13,17-20,29,40H,12,14-16,21H2,1-4H3/t29-/m0/s1
InChI Key CDOJYPOTMCBEQY-LJAQVGFWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H36N2O6
Molecular Weight 604.70 g/mol
Exact Mass 604.25733687 g/mol
Topological Polar Surface Area (TPSA) 82.50 Ų
XlogP 6.60
Atomic LogP (AlogP) 7.01
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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CHEMBL487904

2D Structure

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2D Structure of (+)-Cycleatjehenine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8388 83.88%
Caco-2 - 0.6282 62.82%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4259 42.59%
OATP2B1 inhibitior - 0.8556 85.56%
OATP1B1 inhibitior + 0.9087 90.87%
OATP1B3 inhibitior + 0.9440 94.40%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9537 95.37%
P-glycoprotein substrate + 0.7878 78.78%
CYP3A4 substrate + 0.6903 69.03%
CYP2C9 substrate - 0.6036 60.36%
CYP2D6 substrate + 0.6253 62.53%
CYP3A4 inhibition - 0.8391 83.91%
CYP2C9 inhibition - 0.9317 93.17%
CYP2C19 inhibition - 0.9253 92.53%
CYP2D6 inhibition - 0.9298 92.98%
CYP1A2 inhibition - 0.7588 75.88%
CYP2C8 inhibition + 0.7584 75.84%
CYP inhibitory promiscuity - 0.8800 88.00%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6322 63.22%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9545 95.45%
Skin irritation - 0.7840 78.40%
Skin corrosion - 0.9535 95.35%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9445 94.45%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.5823 58.23%
skin sensitisation - 0.8827 88.27%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.9493 94.93%
Acute Oral Toxicity (c) III 0.7682 76.82%
Estrogen receptor binding + 0.8528 85.28%
Androgen receptor binding + 0.7356 73.56%
Thyroid receptor binding + 0.7189 71.89%
Glucocorticoid receptor binding + 0.8665 86.65%
Aromatase binding + 0.6839 68.39%
PPAR gamma + 0.7217 72.17%
Honey bee toxicity - 0.8135 81.35%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity - 0.3769 37.69%

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 99.51% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.18% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.94% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.48% 94.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 94.99% 95.78%
CHEMBL2056 P21728 Dopamine D1 receptor 94.38% 91.00%
CHEMBL5747 Q92793 CREB-binding protein 94.33% 95.12%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.64% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.14% 94.45%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 92.27% 90.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.43% 92.94%
CHEMBL2535 P11166 Glucose transporter 91.39% 98.75%
CHEMBL2243 O00519 Anandamide amidohydrolase 90.55% 97.53%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.46% 89.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.76% 82.38%
CHEMBL2581 P07339 Cathepsin D 89.31% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.11% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.38% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.08% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.98% 95.56%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.91% 96.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.72% 93.10%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.75% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.54% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.61% 92.62%
CHEMBL217 P14416 Dopamine D2 receptor 85.52% 95.62%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.26% 96.39%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.92% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.99% 99.17%
CHEMBL4208 P20618 Proteasome component C5 82.77% 90.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 81.80% 92.50%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 81.33% 92.38%

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 44559029
LOTUS LTS0273287
wikiData Q104954686