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(1R,18S,33S)-20,25-dimethoxy-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),14,19,21,24,26,31-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 9e15fe0f-861b-4695-a8d9-360fe96eba9d
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (1R,18S,33S)-20,25-dimethoxy-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),14,19,21,24,26,31-dodecaene
SMILES (Canonical) COC1=CC2CCN=C3C2C(=C1)OC4=C(C=C5CCNC(C5=C4)CC6=CC(=CC=C6)OC7=CC=C(C3)C=C7)OC
SMILES (Isomeric) COC1=C[C@@H]2CCN=C3[C@H]2C(=C1)OC4=C(C=C5CCN[C@@H](C5=C4)CC6=CC(=CC=C6)OC7=CC=C(C3)C=C7)OC
InChI InChI=1S/C34H34N2O4/c1-37-27-17-24-11-13-36-30-15-21-6-8-25(9-7-21)39-26-5-3-4-22(14-26)16-29-28-20-32(40-33(19-27)34(24)30)31(38-2)18-23(28)10-12-35-29/h3-9,14,17-20,24,29,34-35H,10-13,15-16H2,1-2H3/t24-,29+,34-/m0/s1
InChI Key VQSMHQHVINQAFK-SRYFTIFFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H34N2O4
Molecular Weight 534.60 g/mol
Exact Mass 534.25185757 g/mol
Topological Polar Surface Area (TPSA) 61.30 Ų
XlogP 5.00
Atomic LogP (AlogP) 6.36
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,18S,33S)-20,25-dimethoxy-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),14,19,21,24,26,31-dodecaene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9681 96.81%
Caco-2 - 0.5920 59.20%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5830 58.30%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.8696 86.96%
OATP1B3 inhibitior + 0.9490 94.90%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9954 99.54%
P-glycoprotein inhibitior + 0.9775 97.75%
P-glycoprotein substrate + 0.7506 75.06%
CYP3A4 substrate + 0.7105 71.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4167 41.67%
CYP3A4 inhibition - 0.6507 65.07%
CYP2C9 inhibition - 0.8743 87.43%
CYP2C19 inhibition - 0.8336 83.36%
CYP2D6 inhibition - 0.6348 63.48%
CYP1A2 inhibition + 0.5542 55.42%
CYP2C8 inhibition + 0.7755 77.55%
CYP inhibitory promiscuity - 0.8019 80.19%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6628 66.28%
Eye corrosion - 0.9816 98.16%
Eye irritation - 0.9672 96.72%
Skin irritation - 0.7359 73.59%
Skin corrosion - 0.9275 92.75%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9592 95.92%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8151 81.51%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6009 60.09%
Acute Oral Toxicity (c) III 0.5487 54.87%
Estrogen receptor binding + 0.8000 80.00%
Androgen receptor binding + 0.6910 69.10%
Thyroid receptor binding + 0.7215 72.15%
Glucocorticoid receptor binding + 0.8194 81.94%
Aromatase binding - 0.5620 56.20%
PPAR gamma + 0.7233 72.33%
Honey bee toxicity - 0.7455 74.55%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity - 0.3959 39.59%

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 98.44% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.01% 96.21%
CHEMBL2581 P07339 Cathepsin D 94.58% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.62% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.71% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.62% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.33% 97.25%
CHEMBL2535 P11166 Glucose transporter 91.51% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.38% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.08% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.43% 85.14%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 86.68% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.25% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.97% 95.56%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.65% 99.18%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.23% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.15% 92.94%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.03% 93.99%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.62% 96.39%
CHEMBL2056 P21728 Dopamine D1 receptor 82.82% 91.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.76% 95.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.31% 99.23%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 82.09% 80.96%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.62% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.37% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163020587
LOTUS LTS0026464
wikiData Q105291481