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10,11,15,16-Tetramethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(32),7(12),8,10,14(36),15,17,24(35),25,27,30,33-dodecaen-27-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 5e4550d3-0b5a-4323-bd47-bbe2a2b9835b
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 10,11,15,16-tetramethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(32),7(12),8,10,14(36),15,17,24(35),25,27,30,33-dodecaen-27-ol
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC
InChI InChI=1S/C38H42N2O7/c1-39-16-14-26-27-21-33(43-4)36(44-5)35(26)47-38-34-24(20-32(42-3)37(38)45-6)13-15-40(2)29(34)18-23-9-12-30(41)31(19-23)46-25-10-7-22(8-11-25)17-28(27)39/h7-12,19-21,28-29,41H,13-18H2,1-6H3
InChI Key QYHUSPGGFPFYMH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H42N2O7
Molecular Weight 638.70 g/mol
Exact Mass 638.29920168 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.87
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10,11,15,16-Tetramethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(32),7(12),8,10,14(36),15,17,24(35),25,27,30,33-dodecaen-27-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8474 84.74%
Caco-2 + 0.5544 55.44%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4795 47.95%
OATP2B1 inhibitior - 0.7177 71.77%
OATP1B1 inhibitior + 0.9312 93.12%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9952 99.52%
P-glycoprotein inhibitior + 0.9349 93.49%
P-glycoprotein substrate + 0.5482 54.82%
CYP3A4 substrate + 0.6790 67.90%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.8481 84.81%
CYP2C9 inhibition - 0.9517 95.17%
CYP2C19 inhibition - 0.9248 92.48%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9157 91.57%
CYP2C8 inhibition + 0.6008 60.08%
CYP inhibitory promiscuity - 0.9706 97.06%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6360 63.60%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9376 93.76%
Skin irritation - 0.7831 78.31%
Skin corrosion - 0.9539 95.39%
Ames mutagenesis + 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8493 84.93%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.8898 88.98%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8235 82.35%
Acute Oral Toxicity (c) III 0.7616 76.16%
Estrogen receptor binding + 0.7622 76.22%
Androgen receptor binding + 0.7442 74.42%
Thyroid receptor binding + 0.6402 64.02%
Glucocorticoid receptor binding + 0.8203 82.03%
Aromatase binding + 0.6321 63.21%
PPAR gamma + 0.6325 63.25%
Honey bee toxicity - 0.7400 74.00%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.7300 73.00%
Fish aquatic toxicity + 0.7947 79.47%

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 99.32% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.05% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 94.40% 91.00%
CHEMBL217 P14416 Dopamine D2 receptor 93.93% 95.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.53% 93.99%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.20% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.12% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.31% 85.14%
CHEMBL2535 P11166 Glucose transporter 88.82% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.62% 86.33%
CHEMBL2581 P07339 Cathepsin D 87.39% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.12% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.76% 89.00%
CHEMBL4208 P20618 Proteasome component C5 86.66% 90.00%
CHEMBL261 P00915 Carbonic anhydrase I 86.55% 96.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.55% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 86.05% 91.49%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.48% 90.71%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 85.25% 82.67%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.09% 82.38%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.94% 91.79%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.78% 91.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.66% 99.17%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.28% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.12% 89.62%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.91% 80.78%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.32% 89.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.36% 92.94%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.28% 95.78%
CHEMBL3820 P35557 Hexokinase type IV 81.14% 91.96%
CHEMBL5747 Q92793 CREB-binding protein 80.78% 95.12%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.44% 95.53%

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 flavum

Cross-Links

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PubChem 3839867
LOTUS LTS0168713
wikiData Q105230156