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10,11,15,16-Tetramethoxy-4-methyl-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 65c077cc-e299-4418-99f1-ff75a8c885ed
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 10,11,15,16-tetramethoxy-4-methyl-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=C3C(=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6)OC)OC)O)OC)OC
SMILES (Isomeric) CN1CCC2=C3C(=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6)OC)OC)O)OC)OC
InChI InChI=1S/C37H40N2O7/c1-39-15-13-25-26-20-32(42-3)35(43-4)34(25)46-37-33-23(19-31(41-2)36(37)44-5)12-14-38-27(33)16-22-8-11-29(40)30(18-22)45-24-9-6-21(7-10-24)17-28(26)39/h6-11,18-20,27-28,38,40H,12-17H2,1-5H3
InChI Key UUNKEDXSVBOYIU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H40N2O7
Molecular Weight 624.70 g/mol
Exact Mass 624.28355162 g/mol
Topological Polar Surface Area (TPSA) 90.90 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.53
H-Bond Acceptor 9
H-Bond Donor 2
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-methyl-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 + 0.7908 79.08%
Caco-2 - 0.5415 54.15%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.6772 67.72%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.9178 91.78%
OATP1B3 inhibitior + 0.9417 94.17%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9919 99.19%
P-glycoprotein inhibitior + 0.9297 92.97%
P-glycoprotein substrate + 0.6789 67.89%
CYP3A4 substrate + 0.6894 68.94%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate + 0.7102 71.02%
CYP3A4 inhibition - 0.9272 92.72%
CYP2C9 inhibition - 0.9394 93.94%
CYP2C19 inhibition - 0.9392 93.92%
CYP2D6 inhibition - 0.9464 94.64%
CYP1A2 inhibition - 0.9322 93.22%
CYP2C8 inhibition + 0.6366 63.66%
CYP inhibitory promiscuity - 0.9852 98.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6597 65.97%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9496 94.96%
Skin irritation - 0.7660 76.60%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis + 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8628 86.28%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.8791 87.91%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7842 78.42%
Acute Oral Toxicity (c) III 0.5946 59.46%
Estrogen receptor binding + 0.7919 79.19%
Androgen receptor binding + 0.7299 72.99%
Thyroid receptor binding + 0.6540 65.40%
Glucocorticoid receptor binding + 0.8330 83.30%
Aromatase binding + 0.6510 65.10%
PPAR gamma + 0.6946 69.46%
Honey bee toxicity - 0.7043 70.43%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.6661 66.61%

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 99.10% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.95% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.80% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.67% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.79% 85.14%
CHEMBL2056 P21728 Dopamine D1 receptor 91.23% 91.00%
CHEMBL2535 P11166 Glucose transporter 89.95% 98.75%
CHEMBL217 P14416 Dopamine D2 receptor 89.94% 95.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.69% 91.03%
CHEMBL2581 P07339 Cathepsin D 88.61% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.59% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.42% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.07% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.88% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.68% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.57% 89.00%
CHEMBL4208 P20618 Proteasome component C5 86.10% 90.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 85.59% 91.79%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.53% 89.62%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 84.25% 80.78%
CHEMBL1951 P21397 Monoamine oxidase A 84.09% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.55% 99.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.64% 89.50%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 81.87% 82.67%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 81.18% 90.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.98% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.81% 90.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.56% 82.38%

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 162918639
LOTUS LTS0264450
wikiData Q105279466