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10,11,15,16,27-Pentamethoxy-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-dodecaene-21-carbaldehyde

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 0616dfb0-ff17-4d08-bf60-65a4e0dbb6d7
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 10,11,15,16,27-pentamethoxy-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-dodecaene-21-carbaldehyde
SMILES (Canonical) CN1CCC2=C3C(=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C=O)OC)OC)OC)OC)OC
SMILES (Isomeric) CN1CCC2=C3C(=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C=O)OC)OC)OC)OC)OC
InChI InChI=1S/C39H42N2O8/c1-40-15-14-27-28-21-34(45-4)37(46-5)36(27)49-39-35-25(20-33(44-3)38(39)47-6)13-16-41(22-42)30(35)18-24-9-12-31(43-2)32(19-24)48-26-10-7-23(8-11-26)17-29(28)40/h7-12,19-22,29-30H,13-18H2,1-6H3
InChI Key BIILLLVYACXZTR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H42N2O8
Molecular Weight 666.80 g/mol
Exact Mass 666.29411630 g/mol
Topological Polar Surface Area (TPSA) 88.20 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.70
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10,11,15,16,27-Pentamethoxy-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-dodecaene-21-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9327 93.27%
Caco-2 + 0.5571 55.71%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.4504 45.04%
OATP2B1 inhibitior - 0.8516 85.16%
OATP1B1 inhibitior + 0.9079 90.79%
OATP1B3 inhibitior + 0.9455 94.55%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9480 94.80%
P-glycoprotein substrate + 0.6076 60.76%
CYP3A4 substrate + 0.6987 69.87%
CYP2C9 substrate - 0.6079 60.79%
CYP2D6 substrate + 0.5392 53.92%
CYP3A4 inhibition - 0.8477 84.77%
CYP2C9 inhibition - 0.9517 95.17%
CYP2C19 inhibition - 0.9267 92.67%
CYP2D6 inhibition - 0.9704 97.04%
CYP1A2 inhibition - 0.9142 91.42%
CYP2C8 inhibition + 0.6078 60.78%
CYP inhibitory promiscuity - 0.9522 95.22%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6345 63.45%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9387 93.87%
Skin irritation - 0.7961 79.61%
Skin corrosion - 0.9591 95.91%
Ames mutagenesis + 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9284 92.84%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.7841 78.41%
skin sensitisation - 0.9007 90.07%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7392 73.92%
Acute Oral Toxicity (c) III 0.7380 73.80%
Estrogen receptor binding + 0.7525 75.25%
Androgen receptor binding + 0.7442 74.42%
Thyroid receptor binding + 0.6682 66.82%
Glucocorticoid receptor binding + 0.8973 89.73%
Aromatase binding + 0.5493 54.93%
PPAR gamma + 0.6702 67.02%
Honey bee toxicity - 0.6475 64.75%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.8812 88.12%

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 99.30% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.93% 95.56%
CHEMBL2056 P21728 Dopamine D1 receptor 93.28% 91.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.17% 93.40%
CHEMBL4302 P08183 P-glycoprotein 1 92.38% 92.98%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.68% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.69% 94.45%
CHEMBL2581 P07339 Cathepsin D 89.44% 98.95%
CHEMBL217 P14416 Dopamine D2 receptor 89.12% 95.62%
CHEMBL2535 P11166 Glucose transporter 88.09% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.92% 89.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.88% 89.50%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.58% 93.99%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.53% 82.38%
CHEMBL4208 P20618 Proteasome component C5 86.44% 90.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.26% 89.62%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 85.96% 95.53%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.63% 95.89%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 84.35% 90.95%
CHEMBL5747 Q92793 CREB-binding protein 84.01% 95.12%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.90% 99.17%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.85% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.70% 95.89%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 83.28% 92.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.40% 96.77%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.10% 90.71%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.64% 97.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.62% 91.11%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 80.19% 96.69%
CHEMBL1902 P62942 FK506-binding protein 1A 80.12% 97.05%

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 cultratum

Cross-Links

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PubChem 13892231
LOTUS LTS0025295
wikiData Q104936513