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10,14,15-Trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),7(36),8,10,13(35),14,16,23(34),24,26,29,32-dodecaen-26-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 731e9991-056c-4d23-b42f-f7a172f97a9d
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 10,14,15-trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),7(36),8,10,13(35),14,16,23(34),24,26,29,32-dodecaen-26-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H42N2O5/c1-39-14-12-25-19-27-20-30-37-26(21-36(43-4)38(30)44-5)13-15-40(2)32(37)17-24-8-11-33(41)35(18-24)45-28-9-6-23(7-10-28)16-31(39)29(25)22-34(27)42-3/h6-11,18-19,21-22,31-32,41H,12-17,20H2,1-5H3
InChI Key QRERZFJPBDZLNU-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C38H42N2O5
Molecular Weight 606.70 g/mol
Exact Mass 606.30937244 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.66
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10,14,15-Trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),7(36),8,10,13(35),14,16,23(34),24,26,29,32-dodecaen-26-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8289 82.89%
Caco-2 + 0.6396 63.96%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4174 41.74%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.9359 93.59%
OATP1B3 inhibitior + 0.9458 94.58%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9530 95.30%
P-glycoprotein substrate + 0.5636 56.36%
CYP3A4 substrate + 0.6865 68.65%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.7855 78.55%
CYP2C9 inhibition - 0.9553 95.53%
CYP2C19 inhibition - 0.9059 90.59%
CYP2D6 inhibition - 0.8346 83.46%
CYP1A2 inhibition - 0.8718 87.18%
CYP2C8 inhibition + 0.6202 62.02%
CYP inhibitory promiscuity - 0.9558 95.58%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6716 67.16%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9428 94.28%
Skin irritation - 0.7765 77.65%
Skin corrosion - 0.9483 94.83%
Ames mutagenesis + 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9074 90.74%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.8926 89.26%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7887 78.87%
Acute Oral Toxicity (c) III 0.7098 70.98%
Estrogen receptor binding + 0.7581 75.81%
Androgen receptor binding + 0.7560 75.60%
Thyroid receptor binding + 0.6328 63.28%
Glucocorticoid receptor binding + 0.8481 84.81%
Aromatase binding + 0.5663 56.63%
PPAR gamma + 0.6369 63.69%
Honey bee toxicity - 0.7241 72.41%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.7200 72.00%
Fish aquatic toxicity + 0.8358 83.58%

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 99.19% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.39% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.63% 93.99%
CHEMBL217 P14416 Dopamine D2 receptor 95.26% 95.62%
CHEMBL2056 P21728 Dopamine D1 receptor 94.77% 91.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.27% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.40% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.82% 94.45%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.55% 89.62%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 89.51% 91.79%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.07% 82.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.54% 97.25%
CHEMBL2535 P11166 Glucose transporter 88.37% 98.75%
CHEMBL2581 P07339 Cathepsin D 87.65% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.46% 99.17%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.98% 93.40%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.56% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.35% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.12% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 85.99% 91.49%
CHEMBL1913 P09619 Platelet-derived growth factor receptor beta 85.14% 95.70%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.05% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.89% 92.94%
CHEMBL4208 P20618 Proteasome component C5 84.17% 90.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.06% 89.50%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 82.49% 90.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.19% 94.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.88% 91.03%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 81.31% 80.78%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.77% 100.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.57% 95.78%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.32% 85.00%

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
Thalictrum lucidum
Thalictrum minus

Cross-Links

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PubChem 5321904
NPASS NPC193506
LOTUS LTS0271621
wikiData Q105226254