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9,20,25-Trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),14,18,20,22(33),24,26,31-tridecaen-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 a2176d46-f00a-4bc7-a655-4cf7df86202f
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),14,18,20,22(33),24,26,31-tridecaen-21-ol
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6=[N+](CCC7=CC(=C(C(=C76)O3)O)OC)C)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6=[N+](CCC7=CC(=C(C(=C76)O3)O)OC)C)OC)OC
InChI InChI=1S/C37H38N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28H,12-17H2,1-5H3/p+1
InChI Key CJCMFVKPNHUORP-UHFFFAOYSA-O
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H39N2O6+
Molecular Weight 607.70 g/mol
Exact Mass 607.28081197 g/mol
Topological Polar Surface Area (TPSA) 72.60 Ų
XlogP 5.70
Atomic LogP (AlogP) 6.32
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9,20,25-Trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),14,18,20,22(33),24,26,31-tridecaen-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 - 0.6345 63.45%
Caco-2 - 0.5340 53.40%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4837 48.37%
OATP2B1 inhibitior - 0.8608 86.08%
OATP1B1 inhibitior + 0.8945 89.45%
OATP1B3 inhibitior + 0.9390 93.90%
MATE1 inhibitior - 0.5600 56.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9916 99.16%
P-glycoprotein inhibitior + 0.9310 93.10%
P-glycoprotein substrate + 0.7424 74.24%
CYP3A4 substrate + 0.7051 70.51%
CYP2C9 substrate + 0.7962 79.62%
CYP2D6 substrate + 0.4574 45.74%
CYP3A4 inhibition - 0.8146 81.46%
CYP2C9 inhibition - 0.9360 93.60%
CYP2C19 inhibition - 0.9050 90.50%
CYP2D6 inhibition - 0.8673 86.73%
CYP1A2 inhibition - 0.9178 91.78%
CYP2C8 inhibition + 0.7182 71.82%
CYP inhibitory promiscuity - 0.9831 98.31%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6311 63.11%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9407 94.07%
Skin irritation - 0.7658 76.58%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8592 85.92%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.8672 86.72%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7494 74.94%
Acute Oral Toxicity (c) III 0.7159 71.59%
Estrogen receptor binding + 0.8115 81.15%
Androgen receptor binding + 0.6646 66.46%
Thyroid receptor binding + 0.7533 75.33%
Glucocorticoid receptor binding + 0.8893 88.93%
Aromatase binding + 0.6986 69.86%
PPAR gamma + 0.6502 65.02%
Honey bee toxicity - 0.6925 69.25%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.8163 81.63%

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 99.53% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.92% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 94.53% 91.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.48% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.01% 98.95%
CHEMBL217 P14416 Dopamine D2 receptor 93.19% 95.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.81% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.25% 93.99%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.10% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.77% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.66% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.78% 86.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.94% 89.50%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.57% 82.38%
CHEMBL1951 P21397 Monoamine oxidase A 85.23% 91.49%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.22% 89.62%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.84% 95.78%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.29% 91.03%
CHEMBL4208 P20618 Proteasome component C5 84.01% 90.00%
CHEMBL2535 P11166 Glucose transporter 83.90% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.71% 90.71%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.65% 90.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.55% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.26% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.05% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.84% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.86% 89.05%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.35% 92.62%

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.
Tetradium ruticarpum

Cross-Links

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PubChem 5322032
NPASS NPC54947