PlantaeDB Logo
Login Sign-up

[(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R)-6-hydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1H-pyrrole-2-carboxylate

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 dbf33ae4-4e82-409b-b5d0-0972c202daa5
Taxonomy Organoheterocyclic compounds > Pyrroles > Pyrrole carboxylic acids and derivatives
IUPAC Name [(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R)-6-hydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1H-pyrrole-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H37NO8/c1-13-11-14(2)28-17(12-20(34-5)27(33)35-23(13)16(4)30)8-9-18-21(28)22(31)15(3)24(25(18)37-28)36-26(32)19-7-6-10-29-19/h6-11,13,15-18,20-25,29-31H,12H2,1-5H3/t13-,15-,16-,17-,18-,20+,21+,22-,23+,24-,25-,28+/m1/s1
InChI Key YEUSSARNQQYBKH-DAQFFLSOSA-N
Popularity 24 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H37NO8
Molecular Weight 515.60 g/mol
Exact Mass 515.25191714 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.40
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R)-6-hydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1H-pyrrole-2-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9822 98.22%
Caco-2 - 0.7520 75.20%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.3065 30.65%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8437 84.37%
OATP1B3 inhibitior + 0.8930 89.30%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9767 97.67%
P-glycoprotein inhibitior + 0.7138 71.38%
P-glycoprotein substrate + 0.7537 75.37%
CYP3A4 substrate + 0.7138 71.38%
CYP2C9 substrate - 0.8155 81.55%
CYP2D6 substrate - 0.8534 85.34%
CYP3A4 inhibition - 0.7082 70.82%
CYP2C9 inhibition - 0.8135 81.35%
CYP2C19 inhibition - 0.7799 77.99%
CYP2D6 inhibition - 0.9011 90.11%
CYP1A2 inhibition - 0.6474 64.74%
CYP2C8 inhibition + 0.4922 49.22%
CYP inhibitory promiscuity - 0.5802 58.02%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4552 45.52%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9456 94.56%
Skin irritation - 0.7532 75.32%
Skin corrosion - 0.9285 92.85%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3887 38.87%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8169 81.69%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8949 89.49%
Acute Oral Toxicity (c) III 0.4755 47.55%
Estrogen receptor binding + 0.7362 73.62%
Androgen receptor binding + 0.6471 64.71%
Thyroid receptor binding + 0.6354 63.54%
Glucocorticoid receptor binding + 0.6164 61.64%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.5989 59.89%
Honey bee toxicity - 0.6538 65.38%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.8383 83.83%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.42% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.01% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 98.01% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.74% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.45% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.23% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.97% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 91.74% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.32% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.04% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.70% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.23% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.40% 97.14%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.10% 97.28%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.30% 91.07%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.90% 96.47%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.50% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.93% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 82.92% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 81.51% 94.73%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.47% 94.08%

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 131676405
LOTUS LTS0106463
wikiData Q104395994