PlantaeDB Logo
Login Sign-up

[12-(4-Hydroxy-3-methoxyphenyl)-8,16,17,18-tetramethoxy-3-oxo-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-yl] hydrogen sulfate

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 8719cdd5-2bef-4a10-861a-81644e7777a9
Taxonomy Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
IUPAC Name [12-(4-hydroxy-3-methoxyphenyl)-8,16,17,18-tetramethoxy-3-oxo-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-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H27NO12S/c1-37-20-10-14(6-7-18(20)32)24-25-17-12-21(38-2)22(43-44(34,35)36)13-19(17)42-30(33)27(25)31-9-8-15-16(26(24)31)11-23(39-3)29(41-5)28(15)40-4/h6-7,10-13,32H,8-9H2,1-5H3,(H,34,35,36)
InChI Key DYOLRCDASLJSSN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H27NO12S
Molecular Weight 625.60 g/mol
Exact Mass 625.12539647 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.57
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [12-(4-Hydroxy-3-methoxyphenyl)-8,16,17,18-tetramethoxy-3-oxo-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-yl] hydrogen sulfate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6584 65.84%
Caco-2 - 0.7934 79.34%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.4018 40.18%
OATP2B1 inhibitior - 0.8649 86.49%
OATP1B1 inhibitior + 0.8926 89.26%
OATP1B3 inhibitior + 0.9260 92.60%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6929 69.29%
BSEP inhibitior + 0.9340 93.40%
P-glycoprotein inhibitior + 0.8411 84.11%
P-glycoprotein substrate + 0.6335 63.35%
CYP3A4 substrate + 0.6677 66.77%
CYP2C9 substrate - 0.5909 59.09%
CYP2D6 substrate - 0.8504 85.04%
CYP3A4 inhibition - 0.7777 77.77%
CYP2C9 inhibition - 0.7131 71.31%
CYP2C19 inhibition - 0.7097 70.97%
CYP2D6 inhibition - 0.8509 85.09%
CYP1A2 inhibition - 0.6912 69.12%
CYP2C8 inhibition + 0.8019 80.19%
CYP inhibitory promiscuity - 0.5277 52.77%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5100 51.00%
Carcinogenicity (trinary) Non-required 0.5691 56.91%
Eye corrosion - 0.9730 97.30%
Eye irritation - 0.9130 91.30%
Skin irritation - 0.7751 77.51%
Skin corrosion - 0.9175 91.75%
Ames mutagenesis + 0.5372 53.72%
Human Ether-a-go-go-Related Gene inhibition - 0.5806 58.06%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5717 57.17%
skin sensitisation - 0.8486 84.86%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.9552 95.52%
Acute Oral Toxicity (c) III 0.5779 57.79%
Estrogen receptor binding + 0.8026 80.26%
Androgen receptor binding + 0.7645 76.45%
Thyroid receptor binding + 0.5824 58.24%
Glucocorticoid receptor binding + 0.8276 82.76%
Aromatase binding + 0.5573 55.73%
PPAR gamma + 0.5666 56.66%
Honey bee toxicity - 0.7644 76.44%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8872 88.72%

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
CHEMBL2581 P07339 Cathepsin D 98.08% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.79% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.59% 89.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 97.26% 95.53%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.74% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.83% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.06% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.84% 86.33%
CHEMBL5747 Q92793 CREB-binding protein 92.02% 95.12%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 90.82% 100.00%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 89.53% 80.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.41% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.19% 92.94%
CHEMBL2056 P21728 Dopamine D1 receptor 88.95% 91.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.83% 96.77%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 88.27% 96.67%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 87.95% 95.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.55% 96.09%
CHEMBL4302 P08183 P-glycoprotein 1 87.41% 92.98%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 87.23% 92.38%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.18% 99.15%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 85.66% 96.25%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 85.61% 98.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.19% 90.71%
CHEMBL3438 Q05513 Protein kinase C zeta 83.49% 88.48%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.27% 93.40%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.99% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.29% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.18% 82.38%

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 10651576
LOTUS LTS0070884
wikiData Q104991477