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(16R)-9,10,25,32-tetramethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaene

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 df265ebb-7951-438e-9ac1-9f0b4b78cc8f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (16R)-9,10,25,32-tetramethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaene
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(COC5=C(C=C6CCN=C(C6=C5OC)CC7=CC=C(O3)C=C7)OC)C=C4)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(COC5=C(C=C6CCN=C(C6=C5OC)CC7=CC=C(O3)C=C7)OC)C=C4)OC)OC
InChI InChI=1S/C38H40N2O6/c1-40-17-15-27-21-31(41-2)35(43-4)38-34(27)30(40)19-24-6-8-25(9-7-24)22-45-36-32(42-3)20-26-14-16-39-29(33(26)37(36)44-5)18-23-10-12-28(46-38)13-11-23/h6-13,20-21,30H,14-19,22H2,1-5H3/t30-/m1/s1
InChI Key SYFXEESYCUKCFP-SSEXGKCCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H40N2O6
Molecular Weight 620.70 g/mol
Exact Mass 620.28863700 g/mol
Topological Polar Surface Area (TPSA) 71.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.77
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 (16R)-9,10,25,32-tetramethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8919 89.19%
Caco-2 - 0.6202 62.02%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.4686 46.86%
OATP2B1 inhibitior - 0.7177 71.77%
OATP1B1 inhibitior + 0.9096 90.96%
OATP1B3 inhibitior + 0.9430 94.30%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9931 99.31%
P-glycoprotein inhibitior + 0.9472 94.72%
P-glycoprotein substrate + 0.7090 70.90%
CYP3A4 substrate + 0.7050 70.50%
CYP2C9 substrate - 0.6189 61.89%
CYP2D6 substrate + 0.4842 48.42%
CYP3A4 inhibition + 0.5585 55.85%
CYP2C9 inhibition - 0.9054 90.54%
CYP2C19 inhibition - 0.8703 87.03%
CYP2D6 inhibition - 0.8731 87.31%
CYP1A2 inhibition - 0.8911 89.11%
CYP2C8 inhibition + 0.5686 56.86%
CYP inhibitory promiscuity - 0.9374 93.74%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6106 61.06%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9496 94.96%
Skin irritation - 0.7811 78.11%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9475 94.75%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.6323 63.23%
skin sensitisation - 0.8686 86.86%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7529 75.29%
Acute Oral Toxicity (c) III 0.7541 75.41%
Estrogen receptor binding + 0.7285 72.85%
Androgen receptor binding + 0.7148 71.48%
Thyroid receptor binding + 0.6763 67.63%
Glucocorticoid receptor binding + 0.8583 85.83%
Aromatase binding + 0.6676 66.76%
PPAR gamma + 0.6453 64.53%
Honey bee toxicity - 0.7222 72.22%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.8430 84.30%

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 99.36% 96.09%
CHEMBL261 P00915 Carbonic anhydrase I 95.12% 96.76%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.45% 93.40%
CHEMBL5747 Q92793 CREB-binding protein 91.38% 95.12%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.84% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.76% 95.56%
CHEMBL4302 P08183 P-glycoprotein 1 90.59% 92.98%
CHEMBL2243 O00519 Anandamide amidohydrolase 89.94% 97.53%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.43% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.37% 82.38%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.86% 95.78%
CHEMBL2581 P07339 Cathepsin D 88.46% 98.95%
CHEMBL2056 P21728 Dopamine D1 receptor 87.92% 91.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.87% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.82% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.47% 96.77%
CHEMBL217 P14416 Dopamine D2 receptor 84.70% 95.62%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.45% 99.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.40% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.00% 100.00%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 82.96% 91.43%
CHEMBL2535 P11166 Glucose transporter 82.73% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.36% 99.17%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 82.34% 90.95%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 82.21% 82.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.20% 85.14%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 81.41% 95.39%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.37% 97.47%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 80.43% 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.
Cissampelos ovalifolia

Cross-Links

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PubChem 102151398
LOTUS LTS0220129
wikiData Q105263563