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13-Methoxy-7,22-dimethyl-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),10(37),11,13,16,18,25,27,32,35-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 62929c93-f4e1-4be3-94c2-22e6f534ce89
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 13-methoxy-7,22-dimethyl-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),10(37),11,13,16,18,25,27,32,35-dodecaen-27-ol
SMILES (Canonical) CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(O3)C=C8CCN7C)O4)OC)O
SMILES (Isomeric) CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(O3)C=C8CCN7C)O4)OC)O
InChI InChI=1S/C35H34N2O5/c1-36-12-10-22-18-31-32-19-25(22)26(36)15-21-6-9-29(39-3)30(16-21)40-24-7-4-20(5-8-24)14-27-33-23(11-13-37(27)2)17-28(38)34(41-31)35(33)42-32/h4-9,16-19,26-27,38H,10-15H2,1-3H3
InChI Key DMJTVGRMFGITRL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H34N2O5
Molecular Weight 562.70 g/mol
Exact Mass 562.24677219 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.95
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 13-Methoxy-7,22-dimethyl-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),10(37),11,13,16,18,25,27,32,35-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 + 0.7723 77.23%
Caco-2 + 0.6573 65.73%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4261 42.61%
OATP2B1 inhibitior - 0.8613 86.13%
OATP1B1 inhibitior + 0.9291 92.91%
OATP1B3 inhibitior + 0.9468 94.68%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9948 99.48%
P-glycoprotein inhibitior + 0.9470 94.70%
P-glycoprotein substrate + 0.6166 61.66%
CYP3A4 substrate + 0.6605 66.05%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.9535 95.35%
CYP2C9 inhibition - 0.9497 94.97%
CYP2C19 inhibition - 0.9400 94.00%
CYP2D6 inhibition - 0.9099 90.99%
CYP1A2 inhibition - 0.8648 86.48%
CYP2C8 inhibition + 0.5229 52.29%
CYP inhibitory promiscuity - 0.9707 97.07%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6612 66.12%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9566 95.66%
Skin irritation - 0.7742 77.42%
Skin corrosion - 0.9501 95.01%
Ames mutagenesis + 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9148 91.48%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.9583 95.83%
skin sensitisation - 0.8867 88.67%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8442 84.42%
Acute Oral Toxicity (c) III 0.7289 72.89%
Estrogen receptor binding + 0.6556 65.56%
Androgen receptor binding + 0.7210 72.10%
Thyroid receptor binding + 0.5865 58.65%
Glucocorticoid receptor binding + 0.8435 84.35%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6604 66.04%
Honey bee toxicity - 0.7654 76.54%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.7380 73.80%

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 99.58% 96.09%
CHEMBL2056 P21728 Dopamine D1 receptor 95.11% 91.00%
CHEMBL217 P14416 Dopamine D2 receptor 94.74% 95.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.94% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.97% 93.99%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.74% 93.40%
CHEMBL1951 P21397 Monoamine oxidase A 91.71% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.64% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.72% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.17% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.86% 85.14%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.37% 89.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.39% 86.33%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 86.49% 90.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.02% 94.45%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.62% 95.78%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.56% 82.38%
CHEMBL2535 P11166 Glucose transporter 85.49% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.40% 89.00%
CHEMBL4208 P20618 Proteasome component C5 84.08% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.02% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.78% 90.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.66% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.08% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.38% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.99% 89.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.59% 91.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.08% 99.17%

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.
Pachygone dasycarpa

Cross-Links

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PubChem 162952858
LOTUS LTS0109175
wikiData Q104985120