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2,13,27-Trimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25,27,32,35-tridecaene

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 3eeb2f7c-f442-4e42-b1db-6811e6c3f9a0
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 2,13,27-trimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25,27,32,35-tridecaene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H34N2O6/c1-38-14-12-23-18-29(40-3)33-36-32(23)26(38)16-20-5-8-24(9-6-20)42-28-17-21(7-10-27(28)39-2)15-25-31-22(11-13-37-25)19-30(43-33)34(44-36)35(31)41-4/h5-10,17-19,26H,11-16H2,1-4H3
InChI Key LDNLPQJLCPARJX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H34N2O6
Molecular Weight 590.70 g/mol
Exact Mass 590.24168681 g/mol
Topological Polar Surface Area (TPSA) 71.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 7.08
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,13,27-Trimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25,27,32,35-tridecaene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8931 89.31%
Caco-2 + 0.5979 59.79%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.4880 48.80%
OATP2B1 inhibitior - 0.8551 85.51%
OATP1B1 inhibitior + 0.9132 91.32%
OATP1B3 inhibitior + 0.9445 94.45%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9962 99.62%
P-glycoprotein inhibitior + 0.9580 95.80%
P-glycoprotein substrate + 0.7012 70.12%
CYP3A4 substrate + 0.7100 71.00%
CYP2C9 substrate - 0.6189 61.89%
CYP2D6 substrate + 0.4842 48.42%
CYP3A4 inhibition - 0.8365 83.65%
CYP2C9 inhibition - 0.9307 93.07%
CYP2C19 inhibition - 0.9207 92.07%
CYP2D6 inhibition - 0.8604 86.04%
CYP1A2 inhibition - 0.8754 87.54%
CYP2C8 inhibition + 0.5852 58.52%
CYP inhibitory promiscuity - 0.9666 96.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6377 63.77%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9520 95.20%
Skin irritation - 0.7684 76.84%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis + 0.6563 65.63%
Human Ether-a-go-go-Related Gene inhibition + 0.9478 94.78%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8725 87.25%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7070 70.70%
Acute Oral Toxicity (c) III 0.7349 73.49%
Estrogen receptor binding + 0.8070 80.70%
Androgen receptor binding + 0.6987 69.87%
Thyroid receptor binding + 0.7436 74.36%
Glucocorticoid receptor binding + 0.8811 88.11%
Aromatase binding + 0.5734 57.34%
PPAR gamma + 0.7319 73.19%
Honey bee toxicity - 0.6557 65.57%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.7300 73.00%
Fish aquatic toxicity + 0.7894 78.94%

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 99.64% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.38% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.35% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.85% 95.89%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 90.59% 95.78%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.86% 82.38%
CHEMBL2056 P21728 Dopamine D1 receptor 89.78% 91.00%
CHEMBL217 P14416 Dopamine D2 receptor 89.50% 95.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.03% 94.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 88.00% 97.53%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.68% 96.77%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.23% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.97% 86.33%
CHEMBL4302 P08183 P-glycoprotein 1 86.83% 92.98%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.57% 93.40%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.33% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.93% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.37% 99.18%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 85.36% 90.95%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 85.30% 86.00%
CHEMBL2535 P11166 Glucose transporter 84.70% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.23% 90.71%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 82.26% 92.38%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.25% 97.47%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.67% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.43% 97.33%
CHEMBL5747 Q92793 CREB-binding protein 80.84% 95.12%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.77% 94.45%

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.
There are no matching plants.

Cross-Links

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PubChem 5319358
NPASS NPC115638