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(1S,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-3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-dodecaen-32-ol

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 d53e4e3c-98eb-4a10-9c45-a3c2ebf6c07e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (1S,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-3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-dodecaen-32-ol
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(COC5=C(C=C6CCNC(C6=C5O)CC7=CC=C(O3)C=C7)OC)C=C4)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(COC5=C(C=C6CCN[C@H](C6=C5O)CC7=CC=C(O3)C=C7)OC)C=C4)OC)OC
InChI InChI=1S/C37H40N2O6/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/h5-12,19-20,28-29,38,40H,13-18,21H2,1-4H3/t28-,29+/m0/s1
InChI Key PVSDYCVQVOYORK-URLMMPGGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H40N2O6
Molecular Weight 608.70 g/mol
Exact Mass 608.28863700 g/mol
Topological Polar Surface Area (TPSA) 81.70 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.30
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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

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 - 0.6293 62.93%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.6934 69.34%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.9126 91.26%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9911 99.11%
P-glycoprotein inhibitior + 0.9281 92.81%
P-glycoprotein substrate + 0.7096 70.96%
CYP3A4 substrate + 0.6768 67.68%
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 + 0.5206 52.06%
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 - 0.9508 95.08%
Skin irritation - 0.7708 77.08%
Skin corrosion - 0.9408 94.08%
Ames mutagenesis + 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9271 92.71%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.6698 66.98%
skin sensitisation - 0.8732 87.32%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9173 91.73%
Acute Oral Toxicity (c) III 0.6429 64.29%
Estrogen receptor binding + 0.6750 67.50%
Androgen receptor binding + 0.7533 75.33%
Thyroid receptor binding + 0.6118 61.18%
Glucocorticoid receptor binding + 0.8296 82.96%
Aromatase binding + 0.6500 65.00%
PPAR gamma + 0.6070 60.70%
Honey bee toxicity - 0.7801 78.01%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6400 64.00%
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 98.87% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.93% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.19% 85.14%
CHEMBL2056 P21728 Dopamine D1 receptor 92.25% 91.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.08% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.41% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.09% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.83% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.22% 94.00%
CHEMBL2581 P07339 Cathepsin D 88.95% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.25% 86.33%
CHEMBL4208 P20618 Proteasome component C5 85.60% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.56% 89.00%
CHEMBL2535 P11166 Glucose transporter 85.25% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.18% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.31% 91.03%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.26% 82.38%
CHEMBL217 P14416 Dopamine D2 receptor 83.68% 95.62%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.24% 90.95%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.03% 95.78%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.30% 93.99%

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 163052131
LOTUS LTS0012876
wikiData Q105215583