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Cissampareine

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 d51dd5d4-ccf2-4a37-ac27-fe8e977f90b8
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (16R)-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-32-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H38N2O6/c1-39-16-14-26-20-31(42-3)36(43-4)37-33(26)29(39)18-23-5-7-24(8-6-23)21-44-35-30(41-2)19-25-13-15-38-28(32(25)34(35)40)17-22-9-11-27(45-37)12-10-22/h5-12,19-20,29,40H,13-18,21H2,1-4H3/t29-/m1/s1
InChI Key CXLYPEWFHWCEFN-GDLZYMKVSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C37H38N2O6
Molecular Weight 606.70 g/mol
Exact Mass 606.27298694 g/mol
Topological Polar Surface Area (TPSA) 82.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 6.46
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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NSC-79640
32728-54-4
(16R)-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo(22.6.2.23,6.218,21.18,12.027,31.016,35)heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-32-ol
(16R)-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-32-ol
RefChem:126485
NSC79640
Antibiotic from Cissampelos pareira
CHEMBL2063771
SCHEMBL30475135

2D Structure

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2D Structure of Cissampareine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6996 69.96%
Caco-2 - 0.6470 64.70%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4634 46.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8915 89.15%
OATP1B3 inhibitior + 0.9389 93.89%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9893 98.93%
P-glycoprotein inhibitior + 0.9374 93.74%
P-glycoprotein substrate + 0.7063 70.63%
CYP3A4 substrate + 0.7134 71.34%
CYP2C9 substrate - 0.6166 61.66%
CYP2D6 substrate + 0.4532 45.32%
CYP3A4 inhibition - 0.5260 52.60%
CYP2C9 inhibition - 0.9007 90.07%
CYP2C19 inhibition - 0.8751 87.51%
CYP2D6 inhibition - 0.8841 88.41%
CYP1A2 inhibition - 0.8762 87.62%
CYP2C8 inhibition + 0.6276 62.76%
CYP inhibitory promiscuity - 0.9630 96.30%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6372 63.72%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9477 94.77%
Skin irritation - 0.7753 77.53%
Skin corrosion - 0.9428 94.28%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9133 91.33%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6323 63.23%
skin sensitisation - 0.8656 86.56%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8663 86.63%
Acute Oral Toxicity (c) III 0.7299 72.99%
Estrogen receptor binding + 0.7604 76.04%
Androgen receptor binding + 0.7030 70.30%
Thyroid receptor binding + 0.6438 64.38%
Glucocorticoid receptor binding + 0.8304 83.04%
Aromatase binding + 0.6983 69.83%
PPAR gamma + 0.6230 62.30%
Honey bee toxicity - 0.7682 76.82%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.7200 72.00%
Fish aquatic toxicity + 0.8214 82.14%

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 99.47% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.08% 85.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.60% 93.40%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.40% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.37% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.25% 95.89%
CHEMBL2581 P07339 Cathepsin D 91.75% 98.95%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.34% 82.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.32% 94.45%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 90.38% 95.78%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.09% 94.00%
CHEMBL2056 P21728 Dopamine D1 receptor 89.05% 91.00%
CHEMBL217 P14416 Dopamine D2 receptor 88.37% 95.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.88% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.59% 99.17%
CHEMBL5747 Q92793 CREB-binding protein 85.14% 95.12%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.95% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.13% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.96% 96.21%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.64% 97.53%
CHEMBL2535 P11166 Glucose transporter 82.30% 98.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.75% 100.00%

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.
Cissampelos ovalifolia

Cross-Links

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PubChem 254905
LOTUS LTS0254717
wikiData Q104971906