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(3S,20S,21S,25S)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.09,13.016,21.020,25.014,39]nonatriaconta-1(36),7(39),8,13,16,18,27(38),28,30,33(37),34-undecaene

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 4caab869-9632-4a9f-8245-1ef19c67640f
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (3S,20S,21S,25S)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.09,13.016,21.020,25.014,39]nonatriaconta-1(36),7(39),8,13,16,18,27(38),28,30,33(37),34-undecaene
SMILES (Canonical) CN1CCC2C3C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=C(CCN6C)C(=C8C(=C7OC2=C(C(=C3)OC)OC)OCO8)OC)C=C5
SMILES (Isomeric) CN1CC[C@H]2[C@H]3[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=C(CCN6C)C(=C8C(=C7OC2=C(C(=C3)OC)OC)OCO8)OC)C=C5
InChI InChI=1S/C39H44N2O8/c1-40-15-13-25-27-20-32(43-4)36(45-6)35(25)49-37-33-26(34(44-5)38-39(37)47-21-46-38)14-16-41(2)29(33)17-22-7-10-24(11-8-22)48-31-19-23(18-28(27)40)9-12-30(31)42-3/h7-12,19-20,25,27-29H,13-18,21H2,1-6H3/t25-,27-,28-,29-/m0/s1
InChI Key ISAXWGJWRBVOKL-AMEOFWRWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H44N2O8
Molecular Weight 668.80 g/mol
Exact Mass 668.30976637 g/mol
Topological Polar Surface Area (TPSA) 80.30 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.27
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,20S,21S,25S)-8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.09,13.016,21.020,25.014,39]nonatriaconta-1(36),7(39),8,13,16,18,27(38),28,30,33(37),34-undecaene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9432 94.32%
Caco-2 + 0.6489 64.89%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5231 52.31%
OATP2B1 inhibitior - 0.8480 84.80%
OATP1B1 inhibitior + 0.8976 89.76%
OATP1B3 inhibitior + 0.9371 93.71%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9327 93.27%
P-glycoprotein substrate + 0.7443 74.43%
CYP3A4 substrate + 0.7007 70.07%
CYP2C9 substrate - 0.6124 61.24%
CYP2D6 substrate + 0.4944 49.44%
CYP3A4 inhibition - 0.5929 59.29%
CYP2C9 inhibition - 0.9095 90.95%
CYP2C19 inhibition - 0.8072 80.72%
CYP2D6 inhibition + 0.5625 56.25%
CYP1A2 inhibition - 0.7512 75.12%
CYP2C8 inhibition + 0.7221 72.21%
CYP inhibitory promiscuity - 0.6438 64.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5119 51.19%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9422 94.22%
Skin irritation - 0.7812 78.12%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis + 0.6930 69.30%
Human Ether-a-go-go-Related Gene inhibition + 0.9568 95.68%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8523 85.23%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6342 63.42%
Acute Oral Toxicity (c) III 0.7281 72.81%
Estrogen receptor binding + 0.7243 72.43%
Androgen receptor binding + 0.7337 73.37%
Thyroid receptor binding + 0.6425 64.25%
Glucocorticoid receptor binding + 0.8576 85.76%
Aromatase binding + 0.5630 56.30%
PPAR gamma + 0.6656 66.56%
Honey bee toxicity - 0.6962 69.62%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.9793 97.93%

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 98.89% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.95% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.80% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.77% 98.95%
CHEMBL2535 P11166 Glucose transporter 92.67% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.47% 95.56%
CHEMBL5203 P33316 dUTP pyrophosphatase 92.30% 99.18%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.24% 82.38%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 92.14% 89.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.01% 96.77%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.70% 93.99%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 91.53% 97.31%
CHEMBL2056 P21728 Dopamine D1 receptor 90.45% 91.00%
CHEMBL5747 Q92793 CREB-binding protein 90.41% 95.12%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.32% 93.40%
CHEMBL4208 P20618 Proteasome component C5 88.71% 90.00%
CHEMBL4302 P08183 P-glycoprotein 1 88.60% 92.98%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 88.20% 91.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.05% 95.89%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 85.20% 95.34%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.42% 92.62%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.18% 95.78%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 83.31% 95.53%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.19% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.04% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 81.76% 97.05%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.77% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.48% 100.00%
CHEMBL2487 P05067 Beta amyloid A4 protein 80.25% 96.74%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.16% 97.33%

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.
Thalictrum foetidum

Cross-Links

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PubChem 162853584
LOTUS LTS0071468
wikiData Q105119365