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(1S,16S)-10,25-dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-dodecaene-9,32-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 a9057696-1c95-44df-9705-8827b4ed9e30
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (1S,16S)-10,25-dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-dodecaene-9,32-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H38N2O6/c1-38-15-13-25-18-29(41-2)33(39)36-32(25)28(38)17-22-4-6-23(7-5-22)20-43-35-30(42-3)19-24-12-14-37-27(31(24)34(35)40)16-21-8-10-26(44-36)11-9-21/h4-11,18-19,27-28,37,39-40H,12-17,20H2,1-3H3/t27-,28-/m0/s1
InChI Key JRIVSHMTWMYONF-NSOVKSMOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H38N2O6
Molecular Weight 594.70 g/mol
Exact Mass 594.27298694 g/mol
Topological Polar Surface Area (TPSA) 92.70 Ų
XlogP 5.50
Atomic LogP (AlogP) 6.00
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,16S)-10,25-dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-dodecaene-9,32-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7302 73.02%
Caco-2 - 0.6895 68.95%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.6934 69.34%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.9084 90.84%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9883 98.83%
P-glycoprotein inhibitior + 0.9135 91.35%
P-glycoprotein substrate + 0.7577 75.77%
CYP3A4 substrate + 0.6684 66.84%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate + 0.7102 71.02%
CYP3A4 inhibition - 0.8686 86.86%
CYP2C9 inhibition - 0.9121 91.21%
CYP2C19 inhibition - 0.9220 92.20%
CYP2D6 inhibition - 0.9308 93.08%
CYP1A2 inhibition - 0.9199 91.99%
CYP2C8 inhibition + 0.4811 48.11%
CYP inhibitory promiscuity - 0.9721 97.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6669 66.69%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9475 94.75%
Skin irritation - 0.7708 77.08%
Skin corrosion - 0.9408 94.08%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9100 91.00%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.6448 64.48%
skin sensitisation - 0.8732 87.32%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8975 89.75%
Acute Oral Toxicity (c) III 0.6429 64.29%
Estrogen receptor binding + 0.6678 66.78%
Androgen receptor binding + 0.7708 77.08%
Thyroid receptor binding + 0.5659 56.59%
Glucocorticoid receptor binding + 0.7783 77.83%
Aromatase binding + 0.5932 59.32%
PPAR gamma + 0.5931 59.31%
Honey bee toxicity - 0.7695 76.95%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity - 0.4054 40.54%

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 99.01% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.61% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.77% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.63% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.50% 95.89%
CHEMBL2056 P21728 Dopamine D1 receptor 91.43% 91.00%
CHEMBL2581 P07339 Cathepsin D 91.34% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.11% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.41% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.19% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.06% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 87.68% 91.49%
CHEMBL4208 P20618 Proteasome component C5 86.39% 90.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 85.53% 90.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.31% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.69% 89.00%
CHEMBL2535 P11166 Glucose transporter 83.64% 98.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.10% 91.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.84% 92.94%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.71% 95.78%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.49% 93.99%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.29% 82.38%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.12% 89.62%
CHEMBL217 P14416 Dopamine D2 receptor 80.09% 95.62%

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 162935880
LOTUS LTS0039678
wikiData Q105133938