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(1R,14S)-9,20,21,25,34-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene

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 a5c36252-ab60-466b-a1a1-8fcdb8f88ddb
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (1R,14S)-9,20,21,25,34-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5OC)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5OC)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
InChI InChI=1S/C39H44N2O7/c1-40-16-14-24-20-32(43-4)33-22-28(24)29(40)18-23-8-11-27(12-9-23)47-38-31(42-3)13-10-26(36(38)45-6)19-30-35-25(15-17-41(30)2)21-34(44-5)37(46-7)39(35)48-33/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30+/m1/s1
InChI Key YMMSLIOFAQYUJQ-IHLOFXLRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H44N2O7
Molecular Weight 652.80 g/mol
Exact Mass 652.31485175 g/mol
Topological Polar Surface Area (TPSA) 71.10 Ų
XlogP 6.40
Atomic LogP (AlogP) 7.17
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,14S)-9,20,21,25,34-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8746 87.46%
Caco-2 + 0.7367 73.67%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.4730 47.30%
OATP2B1 inhibitior - 0.7120 71.20%
OATP1B1 inhibitior + 0.9350 93.50%
OATP1B3 inhibitior + 0.9426 94.26%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9971 99.71%
P-glycoprotein inhibitior + 0.9402 94.02%
P-glycoprotein substrate + 0.5782 57.82%
CYP3A4 substrate + 0.6863 68.63%
CYP2C9 substrate + 0.7865 78.65%
CYP2D6 substrate + 0.7650 76.50%
CYP3A4 inhibition - 0.8442 84.42%
CYP2C9 inhibition - 0.9631 96.31%
CYP2C19 inhibition - 0.9340 93.40%
CYP2D6 inhibition - 0.9054 90.54%
CYP1A2 inhibition - 0.9136 91.36%
CYP2C8 inhibition + 0.5767 57.67%
CYP inhibitory promiscuity - 0.9489 94.89%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6145 61.45%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9387 93.87%
Skin irritation - 0.7935 79.35%
Skin corrosion - 0.9523 95.23%
Ames mutagenesis + 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9499 94.99%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.9500 95.00%
skin sensitisation - 0.8923 89.23%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8801 88.01%
Acute Oral Toxicity (c) III 0.6973 69.73%
Estrogen receptor binding + 0.6706 67.06%
Androgen receptor binding + 0.7639 76.39%
Thyroid receptor binding + 0.6513 65.13%
Glucocorticoid receptor binding + 0.8671 86.71%
Aromatase binding + 0.5767 57.67%
PPAR gamma + 0.5676 56.76%
Honey bee toxicity - 0.7257 72.57%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.8526 85.26%

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 99.39% 96.09%
CHEMBL217 P14416 Dopamine D2 receptor 96.98% 95.62%
CHEMBL2056 P21728 Dopamine D1 receptor 93.87% 91.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 92.47% 89.62%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.47% 82.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.70% 95.56%
CHEMBL240 Q12809 HERG 89.28% 89.76%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 87.74% 97.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.40% 95.89%
CHEMBL5747 Q92793 CREB-binding protein 87.33% 95.12%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 87.11% 90.95%
CHEMBL261 P00915 Carbonic anhydrase I 87.10% 96.76%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 86.93% 96.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.73% 94.45%
CHEMBL2535 P11166 Glucose transporter 85.91% 98.75%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.62% 95.78%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.78% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.70% 85.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.52% 93.40%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 84.33% 95.53%
CHEMBL4302 P08183 P-glycoprotein 1 83.54% 92.98%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.52% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.65% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.59% 94.00%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 82.41% 92.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.38% 86.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.70% 89.50%
CHEMBL4208 P20618 Proteasome component C5 81.57% 90.00%
CHEMBL2581 P07339 Cathepsin D 81.37% 98.95%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 80.63% 82.67%

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 102402044
LOTUS LTS0019974
wikiData Q104396733