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(1S,14S)-20,25-dimethoxy-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),4,6,9,11,18,20,22(33),24,26,31,34-dodecaene-10,21-diol

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 cb21afd2-b85d-45a2-9902-9d939929598c
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (1S,14S)-20,25-dimethoxy-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),4,6,9,11,18,20,22(33),24,26,31,34-dodecaene-10,21-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H38N2O6/c1-37-12-10-23-18-31(41-3)32-20-26(23)27(37)15-21-6-5-7-25(14-21)43-30-9-8-22(17-29(30)39)16-28-34-24(11-13-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-9,14,17-20,27-28,39-40H,10-13,15-16H2,1-4H3/t27-,28-/m0/s1
InChI Key BFVLWRIMVHQBFQ-NSOVKSMOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H38N2O6
Molecular Weight 594.70 g/mol
Exact Mass 594.27298694 g/mol
Topological Polar Surface Area (TPSA) 83.90 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.56
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,14S)-20,25-dimethoxy-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),4,6,9,11,18,20,22(33),24,26,31,34-dodecaene-10,21-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6018 60.18%
Caco-2 + 0.5569 55.69%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.4875 48.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9108 91.08%
OATP1B3 inhibitior + 0.9447 94.47%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9934 99.34%
P-glycoprotein inhibitior + 0.9387 93.87%
P-glycoprotein substrate + 0.6192 61.92%
CYP3A4 substrate + 0.6925 69.25%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.9162 91.62%
CYP2C9 inhibition - 0.9355 93.55%
CYP2C19 inhibition - 0.9119 91.19%
CYP2D6 inhibition - 0.9235 92.35%
CYP1A2 inhibition - 0.8707 87.07%
CYP2C8 inhibition + 0.6569 65.69%
CYP inhibitory promiscuity - 0.9612 96.12%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6348 63.48%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9428 94.28%
Skin irritation - 0.7836 78.36%
Skin corrosion - 0.9507 95.07%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8593 85.93%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8892 88.92%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.9347 93.47%
Acute Oral Toxicity (c) III 0.6814 68.14%
Estrogen receptor binding + 0.7707 77.07%
Androgen receptor binding + 0.7169 71.69%
Thyroid receptor binding + 0.6294 62.94%
Glucocorticoid receptor binding + 0.8329 83.29%
Aromatase binding + 0.5631 56.31%
PPAR gamma + 0.5860 58.60%
Honey bee toxicity - 0.7937 79.37%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.8281 82.81%

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%
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.45% 93.99%
CHEMBL2056 P21728 Dopamine D1 receptor 96.65% 91.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.93% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.85% 98.95%
CHEMBL217 P14416 Dopamine D2 receptor 95.11% 95.62%
CHEMBL1951 P21397 Monoamine oxidase A 93.52% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.89% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.72% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.73% 85.14%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.91% 82.38%
CHEMBL2535 P11166 Glucose transporter 88.20% 98.75%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.01% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.00% 94.45%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.68% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.45% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.49% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.16% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.61% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.02% 100.00%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.16% 100.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.64% 95.78%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 81.32% 90.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.07% 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.
Pachygone dasycarpa

Cross-Links

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PubChem 163103500
LOTUS LTS0053451
wikiData Q104934887