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(1S,14S)-6,20,25,36-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-21-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 fd6142ff-6dd2-4fea-b0af-3d4ddd7688f9
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (1S,14S)-6,20,25,36-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5OC)CC6C7=CC(=C(C=C7CCN6C)OC)O3)OC)O)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5OC)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)O)OC
InChI InChI=1S/C38H42N2O7/c1-39-15-13-23-19-31(43-4)32-21-27(23)28(39)18-25-9-12-30(42-3)37(36(25)45-6)46-26-10-7-22(8-11-26)17-29-34-24(14-16-40(29)2)20-33(44-5)35(41)38(34)47-32/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1
InChI Key QSSVQOBJATTZLK-VMPREFPWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H42N2O7
Molecular Weight 638.70 g/mol
Exact Mass 638.29920168 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.87
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,14S)-6,20,25,36-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7901 79.01%
Caco-2 + 0.6127 61.27%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4599 45.99%
OATP2B1 inhibitior - 0.8549 85.49%
OATP1B1 inhibitior + 0.9174 91.74%
OATP1B3 inhibitior + 0.9413 94.13%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9949 99.49%
P-glycoprotein inhibitior + 0.9174 91.74%
P-glycoprotein substrate + 0.6309 63.09%
CYP3A4 substrate + 0.6927 69.27%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.8371 83.71%
CYP2C9 inhibition - 0.9602 96.02%
CYP2C19 inhibition - 0.9187 91.87%
CYP2D6 inhibition - 0.9064 90.64%
CYP1A2 inhibition - 0.9250 92.50%
CYP2C8 inhibition + 0.6494 64.94%
CYP inhibitory promiscuity - 0.9678 96.78%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6353 63.53%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9380 93.80%
Skin irritation - 0.7918 79.18%
Skin corrosion - 0.9519 95.19%
Ames mutagenesis + 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8834 88.34%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.9500 95.00%
skin sensitisation - 0.8882 88.82%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.9468 94.68%
Acute Oral Toxicity (c) III 0.7132 71.32%
Estrogen receptor binding + 0.7292 72.92%
Androgen receptor binding + 0.7386 73.86%
Thyroid receptor binding + 0.6458 64.58%
Glucocorticoid receptor binding + 0.8636 86.36%
Aromatase binding + 0.6373 63.73%
PPAR gamma + 0.5982 59.82%
Honey bee toxicity - 0.7621 76.21%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.8096 80.96%

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 99.50% 96.09%
CHEMBL217 P14416 Dopamine D2 receptor 98.36% 95.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.96% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 95.32% 91.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 92.41% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.11% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.04% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.92% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.39% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.87% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.62% 95.89%
CHEMBL2535 P11166 Glucose transporter 85.53% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.41% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.28% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.98% 89.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.96% 95.78%
CHEMBL2581 P07339 Cathepsin D 84.95% 98.95%
CHEMBL4208 P20618 Proteasome component C5 84.73% 90.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 84.70% 90.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.75% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.20% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.94% 99.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.70% 91.03%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.54% 93.40%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.73% 89.50%

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.
Berberis microphylla

Cross-Links

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PubChem 102512595
LOTUS LTS0099120
wikiData Q105227327