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(1R,16S)-9-methoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-10,21,25-triol

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 14da91d6-d583-4df6-98db-d555c000bd07
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (1R,16S)-9-methoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-10,21,25-triol
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5OC)O)C)O
SMILES (Isomeric) CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@H](CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5OC)O)C)O
InChI InChI=1S/C35H36N2O6/c1-36-12-10-22-17-29(39)32-19-25(22)26(36)14-20-4-7-24(8-5-20)42-35-33-23(18-30(40)34(35)41-3)11-13-37(2)27(33)15-21-6-9-28(38)31(16-21)43-32/h4-9,16-19,26-27,38-40H,10-15H2,1-3H3/t26-,27+/m1/s1
InChI Key UHKIRMGEDDVNBT-SXOMAYOGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H36N2O6
Molecular Weight 580.70 g/mol
Exact Mass 580.25733687 g/mol
Topological Polar Surface Area (TPSA) 94.90 Ų
XlogP 5.70
Atomic LogP (AlogP) 6.25
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,16S)-9-methoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-10,21,25-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6018 60.18%
Caco-2 - 0.6390 63.90%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.4875 48.75%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.9281 92.81%
OATP1B3 inhibitior + 0.9447 94.47%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9860 98.60%
P-glycoprotein inhibitior + 0.8999 89.99%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6628 66.28%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.9162 91.62%
CYP2C9 inhibition - 0.9355 93.55%
CYP2C19 inhibition - 0.9119 91.19%
CYP2D6 inhibition - 0.9235 92.35%
CYP1A2 inhibition - 0.8707 87.07%
CYP2C8 inhibition + 0.4569 45.69%
CYP inhibitory promiscuity - 0.9612 96.12%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6348 63.48%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9388 93.88%
Skin irritation - 0.7836 78.36%
Skin corrosion - 0.9507 95.07%
Ames mutagenesis + 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9230 92.30%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.9500 95.00%
skin sensitisation - 0.8892 88.92%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8525 85.25%
Acute Oral Toxicity (c) III 0.6814 68.14%
Estrogen receptor binding + 0.7283 72.83%
Androgen receptor binding + 0.7300 73.00%
Thyroid receptor binding + 0.5752 57.52%
Glucocorticoid receptor binding + 0.8391 83.91%
Aromatase binding + 0.6247 62.47%
PPAR gamma - 0.4929 49.29%
Honey bee toxicity - 0.7648 76.48%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.8281 82.81%

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 99.16% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.03% 91.11%
CHEMBL217 P14416 Dopamine D2 receptor 94.25% 95.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.53% 93.40%
CHEMBL2056 P21728 Dopamine D1 receptor 92.29% 91.00%
CHEMBL2581 P07339 Cathepsin D 91.89% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.49% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.17% 82.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.38% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 85.91% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.80% 89.00%
CHEMBL4208 P20618 Proteasome component C5 83.74% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.78% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.65% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.35% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.79% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.44% 94.00%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.38% 80.78%

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 wattii

Cross-Links

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PubChem 46849804
LOTUS LTS0151170
wikiData Q105272935