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(1S,14S)-9,20-dimethoxy-15-methyl-7,23,33-trioxa-15,30-diazaoctacyclo[19.9.3.23,6.18,12.114,18.024,32.027,31.022,34]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(34),24,26,31-dodecaen-25-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 b43e5797-e093-45e2-823b-91c4c852d794
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (1S,14S)-9,20-dimethoxy-15-methyl-7,23,33-trioxa-15,30-diazaoctacyclo[19.9.3.23,6.18,12.114,18.024,32.027,31.022,34]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(34),24,26,31-dodecaen-25-ol
SMILES (Canonical) CN1CCC2=CC(=C3C4=C2C1CC5=CC(=C(C=C5)OC)OC6=CC=C(CC7C8=C(O3)C(=C(C=C8CCN7)O)O4)C=C6)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC(=C(C=C5)OC)OC6=CC=C(C[C@H]7C8=C(O3)C(=C(C=C8CCN7)O)O4)C=C6)OC
InChI InChI=1S/C35H34N2O6/c1-37-13-11-22-18-29(40-3)33-35-31(22)25(37)15-20-6-9-27(39-2)28(16-20)41-23-7-4-19(5-8-23)14-24-30-21(10-12-36-24)17-26(38)32(42-35)34(30)43-33/h4-9,16-18,24-25,36,38H,10-15H2,1-3H3/t24-,25-/m0/s1
InChI Key BSMKSTAEJFRBHA-DQEYMECFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H34N2O6
Molecular Weight 578.70 g/mol
Exact Mass 578.24168681 g/mol
Topological Polar Surface Area (TPSA) 81.60 Ų
XlogP 5.50
Atomic LogP (AlogP) 6.61
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 (1S,14S)-9,20-dimethoxy-15-methyl-7,23,33-trioxa-15,30-diazaoctacyclo[19.9.3.23,6.18,12.114,18.024,32.027,31.022,34]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(34),24,26,31-dodecaen-25-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8231 82.31%
Caco-2 + 0.5579 55.79%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.7051 70.51%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.9260 92.60%
OATP1B3 inhibitior + 0.9442 94.42%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9935 99.35%
P-glycoprotein inhibitior + 0.9453 94.53%
P-glycoprotein substrate + 0.7204 72.04%
CYP3A4 substrate + 0.6721 67.21%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate + 0.7102 71.02%
CYP3A4 inhibition - 0.9675 96.75%
CYP2C9 inhibition - 0.9467 94.67%
CYP2C19 inhibition - 0.9445 94.45%
CYP2D6 inhibition - 0.9287 92.87%
CYP1A2 inhibition - 0.9299 92.99%
CYP2C8 inhibition + 0.4632 46.32%
CYP inhibitory promiscuity - 0.9863 98.63%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6734 67.34%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9569 95.69%
Skin irritation - 0.7656 76.56%
Skin corrosion - 0.9408 94.08%
Ames mutagenesis + 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8721 87.21%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8736 87.36%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8036 80.36%
Acute Oral Toxicity (c) III 0.6042 60.42%
Estrogen receptor binding + 0.7143 71.43%
Androgen receptor binding + 0.7548 75.48%
Thyroid receptor binding + 0.6221 62.21%
Glucocorticoid receptor binding + 0.7895 78.95%
Aromatase binding + 0.5608 56.08%
PPAR gamma + 0.6580 65.80%
Honey bee toxicity - 0.7197 71.97%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity - 0.4418 44.18%

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 99.37% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.57% 93.99%
CHEMBL2056 P21728 Dopamine D1 receptor 93.64% 91.00%
CHEMBL2581 P07339 Cathepsin D 93.15% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.61% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.33% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.58% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.14% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.85% 95.89%
CHEMBL217 P14416 Dopamine D2 receptor 88.98% 95.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.26% 94.00%
CHEMBL2535 P11166 Glucose transporter 87.67% 98.75%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 87.37% 90.95%
CHEMBL4208 P20618 Proteasome component C5 86.53% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.06% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 85.23% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.73% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.42% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.21% 91.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.15% 90.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.93% 92.94%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.78% 93.40%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.47% 99.23%

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.
Triclisia gilletii

Cross-Links

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PubChem 102090441
LOTUS LTS0191425
wikiData Q104945311