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12-(3-Hydroxy-4-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-7-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 5cb721d6-089e-4b1b-bebe-bcabc9311547
Taxonomy Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
IUPAC Name 12-(3-hydroxy-4-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-7-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H27NO7/c1-33-22-6-5-16(9-20(22)31)27-28-18-12-24(34-2)21(32)13-23(18)37-14-19(28)30-8-7-15-10-25(35-3)26(36-4)11-17(15)29(27)30/h5-6,9-13,31-32H,7-8,14H2,1-4H3
InChI Key RRHXYZKKLSTFKY-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H27NO7
Molecular Weight 501.50 g/mol
Exact Mass 501.17875220 g/mol
Topological Polar Surface Area (TPSA) 91.50 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.38
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 12-(3-Hydroxy-4-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-7-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9216 92.16%
Caco-2 - 0.5181 51.81%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6828 68.28%
OATP2B1 inhibitior - 0.8628 86.28%
OATP1B1 inhibitior + 0.9299 92.99%
OATP1B3 inhibitior + 0.9421 94.21%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.8856 88.56%
P-glycoprotein inhibitior + 0.8572 85.72%
P-glycoprotein substrate + 0.5686 56.86%
CYP3A4 substrate + 0.6153 61.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4528 45.28%
CYP3A4 inhibition + 0.5916 59.16%
CYP2C9 inhibition - 0.7676 76.76%
CYP2C19 inhibition - 0.6096 60.96%
CYP2D6 inhibition - 0.7419 74.19%
CYP1A2 inhibition - 0.5729 57.29%
CYP2C8 inhibition + 0.6848 68.48%
CYP inhibitory promiscuity + 0.8202 82.02%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5950 59.50%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8919 89.19%
Skin irritation - 0.8177 81.77%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6570 65.70%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8774 87.74%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8156 81.56%
Acute Oral Toxicity (c) III 0.6045 60.45%
Estrogen receptor binding + 0.8885 88.85%
Androgen receptor binding + 0.6586 65.86%
Thyroid receptor binding + 0.7043 70.43%
Glucocorticoid receptor binding + 0.8341 83.41%
Aromatase binding + 0.6474 64.74%
PPAR gamma + 0.7475 74.75%
Honey bee toxicity - 0.8414 84.14%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6051 60.51%
Fish aquatic toxicity - 0.4706 47.06%

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
CHEMBL241 Q14432 Phosphodiesterase 3A 98.66% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.59% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 96.08% 93.40%
CHEMBL2581 P07339 Cathepsin D 95.28% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.22% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.84% 86.33%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 93.82% 95.78%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 93.45% 82.67%
CHEMBL5747 Q92793 CREB-binding protein 93.18% 95.12%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 91.16% 95.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.03% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.84% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.34% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.71% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.40% 95.56%
CHEMBL2056 P21728 Dopamine D1 receptor 87.28% 91.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 87.28% 91.79%
CHEMBL5903 Q04771 Activin receptor type-1 86.53% 89.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.06% 100.00%
CHEMBL3438 Q05513 Protein kinase C zeta 84.71% 88.48%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.01% 96.21%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 83.44% 96.86%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 82.84% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.41% 92.62%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 81.53% 92.38%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 81.01% 90.95%
CHEMBL4208 P20618 Proteasome component C5 80.59% 90.00%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.06% 97.50%

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.
There are no matching plants.

Cross-Links

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PubChem 44559527
LOTUS LTS0270210
wikiData Q105244051