PlantaeDB Logo
Login Sign-up

[4-(7-Acetyloxy-8,16,17,18-tetramethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl)-2-methoxyphenyl] acetate

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

Top
Internal ID b3e9e233-149a-45b6-a60f-de35eceb2872
Taxonomy Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
IUPAC Name [4-(7-acetyloxy-8,16,17,18-tetramethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl)-2-methoxyphenyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H33NO10/c1-17(36)44-24-9-8-19(12-26(24)38-3)30-31-22-14-27(39-4)28(45-18(2)37)15-25(22)43-16-23(31)35-11-10-20-21(32(30)35)13-29(40-5)34(42-7)33(20)41-6/h8-9,12-15H,10-11,16H2,1-7H3
InChI Key MQCSKLLUQRBKBR-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C34H33NO10
Molecular Weight 615.60 g/mol
Exact Mass 615.21044625 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.83
H-Bond Acceptor 11
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

Top
CHEMBL510521

2D Structure

Top
2D Structure of [4-(7-Acetyloxy-8,16,17,18-tetramethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl)-2-methoxyphenyl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8959 89.59%
Caco-2 - 0.6525 65.25%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6796 67.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9211 92.11%
OATP1B3 inhibitior + 0.9104 91.04%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9681 96.81%
P-glycoprotein inhibitior + 0.9261 92.61%
P-glycoprotein substrate + 0.5673 56.73%
CYP3A4 substrate + 0.6394 63.94%
CYP2C9 substrate - 0.7939 79.39%
CYP2D6 substrate - 0.7929 79.29%
CYP3A4 inhibition + 0.7948 79.48%
CYP2C9 inhibition - 0.5164 51.64%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.8899 88.99%
CYP1A2 inhibition + 0.6737 67.37%
CYP2C8 inhibition + 0.7758 77.58%
CYP inhibitory promiscuity + 0.8594 85.94%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5587 55.87%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8942 89.42%
Skin irritation - 0.8347 83.47%
Skin corrosion - 0.9564 95.64%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8140 81.40%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8847 88.47%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6860 68.60%
Acute Oral Toxicity (c) III 0.6263 62.63%
Estrogen receptor binding + 0.8351 83.51%
Androgen receptor binding + 0.6976 69.76%
Thyroid receptor binding + 0.6571 65.71%
Glucocorticoid receptor binding + 0.8670 86.70%
Aromatase binding - 0.5163 51.63%
PPAR gamma + 0.6583 65.83%
Honey bee toxicity - 0.7293 72.93%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5345 53.45%
Fish aquatic toxicity + 0.8648 86.48%

Targets

Top

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 97.91% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.20% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.77% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.69% 86.33%
CHEMBL5747 Q92793 CREB-binding protein 94.32% 95.12%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.89% 89.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 90.46% 95.78%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.43% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.08% 94.00%
CHEMBL2056 P21728 Dopamine D1 receptor 87.40% 91.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 87.19% 96.09%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 86.81% 92.38%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 86.76% 82.67%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.40% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.11% 99.17%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 85.66% 95.53%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.33% 100.00%
CHEMBL2047 Q96RI1 Bile acid receptor FXR 84.85% 96.10%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.47% 89.50%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.15% 97.53%
CHEMBL340 P08684 Cytochrome P450 3A4 83.83% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.88% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.84% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.13% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.71% 92.62%
CHEMBL4208 P20618 Proteasome component C5 80.12% 90.00%

Plants that contains it

Top
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

Top
PubChem 44559517
LOTUS LTS0180149
wikiData Q105169898