(1S,15R)-10,21,22,26-tetramethoxy-16,31-dimethyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.13,7.19,13.115,19.028,32.023,34]hexatriaconta-3(36),4,6,9,11,13(35),19,21,23(34),25,27,32-dodecaene

Details

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Internal ID 15bd734c-3d85-4b79-98f9-29e458e980ec
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (1S,15R)-10,21,22,26-tetramethoxy-16,31-dimethyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.13,7.19,13.115,19.028,32.023,34]hexatriaconta-3(36),4,6,9,11,13(35),19,21,23(34),25,27,32-dodecaene
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC(=CC=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=CC=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
InChI InChI=1S/C38H42N2O6/c1-39-14-12-25-20-32(42-4)34-22-28(25)29(39)17-23-8-7-9-27(16-23)45-33-19-24(10-11-31(33)41-3)18-30-36-26(13-15-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-11,16,19-22,29-30H,12-15,17-18H2,1-6H3/t29-,30+/m0/s1
InChI Key WTXHFWYAETTXNF-XZWHSSHBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H42N2O6
Molecular Weight 622.70 g/mol
Exact Mass 622.30428706 g/mol
Topological Polar Surface Area (TPSA) 61.90 Ų
XlogP 6.70
Atomic LogP (AlogP) 7.16
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,15R)-10,21,22,26-tetramethoxy-16,31-dimethyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.13,7.19,13.115,19.028,32.023,34]hexatriaconta-3(36),4,6,9,11,13(35),19,21,23(34),25,27,32-dodecaene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9115 91.15%
Caco-2 + 0.7154 71.54%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Lysosomes 0.4588 45.88%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.9430 94.30%
OATP1B3 inhibitior + 0.9495 94.95%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9623 96.23%
P-glycoprotein substrate + 0.5758 57.58%
CYP3A4 substrate + 0.6893 68.93%
CYP2C9 substrate + 0.7865 78.65%
CYP2D6 substrate + 0.7650 76.50%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.9523 95.23%
CYP2C19 inhibition - 0.9321 93.21%
CYP2D6 inhibition - 0.9230 92.30%
CYP1A2 inhibition - 0.9106 91.06%
CYP2C8 inhibition + 0.6082 60.82%
CYP inhibitory promiscuity - 0.9503 95.03%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6133 61.33%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9468 94.68%
Skin irritation - 0.7867 78.67%
Skin corrosion - 0.9549 95.49%
Ames mutagenesis + 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9715 97.15%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8932 89.32%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8872 88.72%
Acute Oral Toxicity (c) III 0.7532 75.32%
Estrogen receptor binding + 0.6775 67.75%
Androgen receptor binding + 0.7440 74.40%
Thyroid receptor binding + 0.6621 66.21%
Glucocorticoid receptor binding + 0.8537 85.37%
Aromatase binding + 0.5600 56.00%
PPAR gamma - 0.4935 49.35%
Honey bee toxicity - 0.7847 78.47%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity + 0.8398 83.98%

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%
CHEMBL2056 P21728 Dopamine D1 receptor 95.48% 91.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.31% 93.99%
CHEMBL217 P14416 Dopamine D2 receptor 94.15% 95.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.52% 95.56%
CHEMBL2535 P11166 Glucose transporter 90.80% 98.75%
CHEMBL2581 P07339 Cathepsin D 90.60% 98.95%
CHEMBL4302 P08183 P-glycoprotein 1 90.37% 92.98%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.07% 86.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.38% 82.38%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.12% 89.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.69% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.08% 93.40%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.55% 100.00%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 84.29% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.33% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.27% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.18% 95.89%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.53% 95.78%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 82.12% 90.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.02% 89.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.37% 96.39%
CHEMBL261 P00915 Carbonic anhydrase I 80.35% 96.76%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 80.02% 94.03%

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 brandisiana
Berberis sibirica
Berberis vulgaris
Cocculus laurifolius
Pycnarrhena manillensis
Pycnarrhena novoguineensis
Stephania cephalantha
Stephania elegans
Stephania pierrei

Cross-Links

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PubChem 161604992
LOTUS LTS0110718
wikiData Q105312846