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(1R,16R)-9,10,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-dodecaen-32-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 598e3944-cd18-4893-9014-be395abe53ba
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (1R,16R)-9,10,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-dodecaen-32-ol
SMILES (Canonical) CN1CCC2=CC(=C3C(=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(CO3)C=C7)N(CCC6=CC(=C5OC)OC)C)O)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C(=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(CO3)C=C7)N(CCC6=CC(=C5OC)OC)C)O)OC
InChI InChI=1S/C38H42N2O6/c1-39-16-14-26-20-31(42-3)36-35(41)33(26)29(39)18-24-10-12-28(13-11-24)46-38-34-27(21-32(43-4)37(38)44-5)15-17-40(2)30(34)19-23-6-8-25(9-7-23)22-45-36/h6-13,20-21,29-30,41H,14-19,22H2,1-5H3/t29-,30-/m1/s1
InChI Key BPJPWJSSKSLGNM-LOYHVIPDSA-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) 72.90 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.65
H-Bond Acceptor 8
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 (1R,16R)-9,10,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-dodecaen-32-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7690 76.90%
Caco-2 - 0.5795 57.95%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4820 48.20%
OATP2B1 inhibitior - 0.8544 85.44%
OATP1B1 inhibitior + 0.9258 92.58%
OATP1B3 inhibitior + 0.9447 94.47%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9934 99.34%
P-glycoprotein inhibitior + 0.9376 93.76%
P-glycoprotein substrate + 0.5609 56.09%
CYP3A4 substrate + 0.6591 65.91%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.7746 77.46%
CYP2C9 inhibition - 0.9312 93.12%
CYP2C19 inhibition - 0.9151 91.51%
CYP2D6 inhibition - 0.9295 92.95%
CYP1A2 inhibition - 0.8753 87.53%
CYP2C8 inhibition + 0.4693 46.93%
CYP inhibitory promiscuity - 0.9479 94.79%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6321 63.21%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9412 94.12%
Skin irritation - 0.7894 78.94%
Skin corrosion - 0.9543 95.43%
Ames mutagenesis + 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9381 93.81%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.6913 69.13%
skin sensitisation - 0.8864 88.64%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.9136 91.36%
Acute Oral Toxicity (c) III 0.7586 75.86%
Estrogen receptor binding + 0.6505 65.05%
Androgen receptor binding + 0.7618 76.18%
Thyroid receptor binding + 0.5752 57.52%
Glucocorticoid receptor binding + 0.8382 83.82%
Aromatase binding + 0.6811 68.11%
PPAR gamma + 0.5812 58.12%
Honey bee toxicity - 0.8047 80.47%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity + 0.8016 80.16%

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 98.72% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.10% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.07% 95.56%
CHEMBL2056 P21728 Dopamine D1 receptor 92.35% 91.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.33% 93.40%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.25% 91.11%
CHEMBL217 P14416 Dopamine D2 receptor 90.76% 95.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.25% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.36% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.26% 95.89%
CHEMBL2581 P07339 Cathepsin D 88.22% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.03% 86.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.50% 82.38%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.49% 89.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.22% 89.00%
CHEMBL4208 P20618 Proteasome component C5 84.04% 90.00%
CHEMBL2535 P11166 Glucose transporter 83.53% 98.75%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.92% 95.78%
CHEMBL5747 Q92793 CREB-binding protein 82.69% 95.12%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.94% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.80% 95.89%

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.
Cyclea barbata
Cyclea sutchuenensis

Cross-Links

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PubChem 154495894
LOTUS LTS0050872
wikiData Q104942564