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(16R)-9-hydroxy-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-1(31),3(37),4,6(36),8(35),9,11,18,20,24,26,33-dodecaen-32-one

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 7f73671c-fa29-401d-9964-3f6085219355
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (16R)-9-hydroxy-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-1(31),3(37),4,6(36),8(35),9,11,18,20,24,26,33-dodecaen-32-one
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(COC5=C(C=C6CCNC(=C6C5=O)CC7=CC=C(O3)C=C7)OC)C=C4)O)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(COC5=C(C=C6CCNC(=C6C5=O)CC7=CC=C(O3)C=C7)OC)C=C4)O)OC
InChI InChI=1S/C36H36N2O6/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/h4-11,18-19,28,37,39H,12-17,20H2,1-3H3/t28-/m1/s1
InChI Key VIXBYMDTMAAFLR-MUUNZHRXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H36N2O6
Molecular Weight 592.70 g/mol
Exact Mass 592.25733687 g/mol
Topological Polar Surface Area (TPSA) 89.50 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.65
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (16R)-9-hydroxy-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-1(31),3(37),4,6(36),8(35),9,11,18,20,24,26,33-dodecaen-32-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9148 91.48%
Caco-2 - 0.7209 72.09%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5584 55.84%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8692 86.92%
OATP1B3 inhibitior + 0.9369 93.69%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9740 97.40%
P-glycoprotein inhibitior + 0.9351 93.51%
P-glycoprotein substrate + 0.7405 74.05%
CYP3A4 substrate + 0.7061 70.61%
CYP2C9 substrate - 0.6183 61.83%
CYP2D6 substrate - 0.7512 75.12%
CYP3A4 inhibition - 0.7753 77.53%
CYP2C9 inhibition - 0.9081 90.81%
CYP2C19 inhibition - 0.9440 94.40%
CYP2D6 inhibition - 0.8642 86.42%
CYP1A2 inhibition - 0.8496 84.96%
CYP2C8 inhibition + 0.6016 60.16%
CYP inhibitory promiscuity - 0.9621 96.21%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5636 56.36%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9542 95.42%
Skin irritation - 0.7544 75.44%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8350 83.50%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.5573 55.73%
skin sensitisation - 0.8512 85.12%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9383 93.83%
Acute Oral Toxicity (c) III 0.6342 63.42%
Estrogen receptor binding + 0.6957 69.57%
Androgen receptor binding + 0.7425 74.25%
Thyroid receptor binding + 0.5937 59.37%
Glucocorticoid receptor binding + 0.7824 78.24%
Aromatase binding + 0.5420 54.20%
PPAR gamma + 0.6234 62.34%
Honey bee toxicity - 0.7230 72.30%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9077 90.77%

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 98.56% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.80% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.89% 98.95%
CHEMBL217 P14416 Dopamine D2 receptor 96.66% 95.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.18% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.46% 93.40%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.75% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.50% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.48% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 91.12% 91.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.04% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.87% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.50% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.45% 86.33%
CHEMBL2535 P11166 Glucose transporter 89.33% 98.75%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 88.00% 99.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.49% 82.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.02% 91.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.56% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.11% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.32% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.47% 93.99%
CHEMBL4208 P20618 Proteasome component C5 82.17% 90.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 82.13% 95.53%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.08% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.03% 97.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.75% 89.62%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.08% 93.03%

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
Cissampelos sympodialis

Cross-Links

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PubChem 5323556
LOTUS LTS0261100
wikiData Q105287077