PlantaeDB Logo
Login Sign-up

6-Hydroxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

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 b3759192-7d3c-48c6-bd7f-faf3950df028
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name 6-hydroxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H33N3O6/c28-25(34)23-14-18-8-11-20(32)15-22(18)30(23)27(36)21(12-16-4-2-1-3-5-16)29-26(35)24(33)13-17-6-9-19(31)10-7-17/h1-7,9-10,18,20-24,31-33H,8,11-15H2,(H2,28,34)(H,29,35)
InChI Key NGUWJJZEICUAEZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C27H33N3O6
Molecular Weight 495.60 g/mol
Exact Mass 495.23693578 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.64
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 6-Hydroxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9307 93.07%
Caco-2 - 0.8762 87.62%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6932 69.32%
OATP2B1 inhibitior - 0.7252 72.52%
OATP1B1 inhibitior + 0.9016 90.16%
OATP1B3 inhibitior + 0.9369 93.69%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8390 83.90%
BSEP inhibitior + 0.6237 62.37%
P-glycoprotein inhibitior + 0.5880 58.80%
P-glycoprotein substrate + 0.7838 78.38%
CYP3A4 substrate + 0.6619 66.19%
CYP2C9 substrate + 0.6033 60.33%
CYP2D6 substrate - 0.7255 72.55%
CYP3A4 inhibition - 0.6106 61.06%
CYP2C9 inhibition - 0.8526 85.26%
CYP2C19 inhibition - 0.8574 85.74%
CYP2D6 inhibition - 0.9123 91.23%
CYP1A2 inhibition - 0.9178 91.78%
CYP2C8 inhibition - 0.5629 56.29%
CYP inhibitory promiscuity - 0.9124 91.24%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6016 60.16%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9685 96.85%
Skin irritation - 0.7932 79.32%
Skin corrosion - 0.9419 94.19%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5155 51.55%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5539 55.39%
skin sensitisation - 0.9024 90.24%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7636 76.36%
Acute Oral Toxicity (c) III 0.6939 69.39%
Estrogen receptor binding + 0.6660 66.60%
Androgen receptor binding + 0.7010 70.10%
Thyroid receptor binding - 0.6011 60.11%
Glucocorticoid receptor binding + 0.6315 63.15%
Aromatase binding - 0.6060 60.60%
PPAR gamma + 0.6034 60.34%
Honey bee toxicity - 0.7831 78.31%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.7409 74.09%

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 99.31% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.08% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.78% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 95.96% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.06% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.08% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.45% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.74% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.69% 93.00%
CHEMBL2514 O95665 Neurotensin receptor 2 88.04% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.00% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.88% 99.17%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.21% 94.23%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.74% 97.21%
CHEMBL1255126 O15151 Protein Mdm4 86.44% 90.20%
CHEMBL340 P08684 Cytochrome P450 3A4 86.09% 91.19%
CHEMBL204 P00734 Thrombin 85.41% 96.01%
CHEMBL2327 P21452 Neurokinin 2 receptor 85.16% 98.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.15% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.04% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.83% 95.50%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 83.69% 82.86%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 82.11% 96.03%
CHEMBL3891 P07384 Calpain 1 81.60% 93.04%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.00% 98.33%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.84% 95.58%
CHEMBL5028 O14672 ADAM10 80.68% 97.50%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 80.47% 100.00%

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 163087469
LOTUS LTS0088904
wikiData Q104172497