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(1R,16S)-9,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-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 7530f037-09ce-4946-b4ae-9653c505fd94
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (1R,16S)-9,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-10,21-diol
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5OC)O)C)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@H](CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5OC)O)C)OC
InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-19-32(41-3)33-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(18-30(40)35(36)42-4)12-14-38(2)28(34)16-22-7-10-29(39)31(17-22)44-33/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1
InChI Key VEUOIPBBNWROKF-IZLXSDGUSA-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 (1R,16S)-9,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-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 - 0.5204 52.04%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4875 48.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9389 93.89%
OATP1B3 inhibitior + 0.9447 94.47%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9824 98.24%
P-glycoprotein inhibitior + 0.9223 92.23%
P-glycoprotein substrate + 0.5680 56.80%
CYP3A4 substrate + 0.6831 68.31%
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 + 0.5884 58.84%
CYP inhibitory promiscuity - 0.9612 96.12%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6348 63.48%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9453 94.53%
Skin irritation - 0.7836 78.36%
Skin corrosion - 0.9507 95.07%
Ames mutagenesis + 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9396 93.96%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.9625 96.25%
skin sensitisation - 0.8892 88.92%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8253 82.53%
Acute Oral Toxicity (c) III 0.6814 68.14%
Estrogen receptor binding + 0.6847 68.47%
Androgen receptor binding + 0.7314 73.14%
Thyroid receptor binding + 0.6100 61.00%
Glucocorticoid receptor binding + 0.8597 85.97%
Aromatase binding + 0.6422 64.22%
PPAR gamma - 0.4948 49.48%
Honey bee toxicity - 0.7456 74.56%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6900 69.00%
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 99.36% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.08% 91.11%
CHEMBL217 P14416 Dopamine D2 receptor 95.81% 95.62%
CHEMBL2056 P21728 Dopamine D1 receptor 94.31% 91.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.65% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.62% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.28% 98.95%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.34% 82.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.49% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.65% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.55% 89.00%
CHEMBL2535 P11166 Glucose transporter 87.33% 98.75%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.29% 89.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.26% 95.89%
CHEMBL4208 P20618 Proteasome component C5 85.06% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.54% 85.14%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 83.29% 80.78%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.13% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.32% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.61% 91.03%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 81.05% 82.67%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.93% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.58% 99.17%

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 wattii

Cross-Links

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PubChem 46849803
LOTUS LTS0017291
wikiData Q105284871