PlantaeDB Logo
Login Sign-up

Okaramine T

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 7d0d5fef-a18c-4253-9f6d-fdfcb8b20928
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1R,4S,7S,9S)-9-hydroxy-7-methyl-4-[[7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H30N4O3/c1-16(2)11-12-17-7-6-8-19-18(14-29-23(17)19)13-22-24(33)32-25-28(35,15-27(32,3)26(34)31-22)20-9-4-5-10-21(20)30-25/h4-11,14,22,25,29-30,35H,12-13,15H2,1-3H3,(H,31,34)/t22-,25+,27-,28-/m0/s1
InChI Key MAWXLVYQWGQMKX-MZRLSVQCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H30N4O3
Molecular Weight 470.60 g/mol
Exact Mass 470.23179083 g/mol
Topological Polar Surface Area (TPSA) 97.50 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.35
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

Top
CHEBI:219227
(1R,4S,7S,9S)-9-hydroxy-7-methyl-4-[[7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

2D Structure

Top
2D Structure of Okaramine T

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9854 98.54%
Caco-2 - 0.7801 78.01%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5845 58.45%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.8849 88.49%
OATP1B3 inhibitior + 0.9379 93.79%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8464 84.64%
BSEP inhibitior + 0.9779 97.79%
P-glycoprotein inhibitior + 0.7627 76.27%
P-glycoprotein substrate + 0.6917 69.17%
CYP3A4 substrate + 0.7039 70.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8386 83.86%
CYP3A4 inhibition - 0.7673 76.73%
CYP2C9 inhibition - 0.5870 58.70%
CYP2C19 inhibition - 0.5839 58.39%
CYP2D6 inhibition - 0.8584 85.84%
CYP1A2 inhibition - 0.7072 70.72%
CYP2C8 inhibition - 0.6157 61.57%
CYP inhibitory promiscuity + 0.7179 71.79%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5582 55.82%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9803 98.03%
Skin irritation - 0.7868 78.68%
Skin corrosion - 0.9291 92.91%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7356 73.56%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5707 57.07%
skin sensitisation - 0.8509 85.09%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.5199 51.99%
Acute Oral Toxicity (c) III 0.5203 52.03%
Estrogen receptor binding + 0.7470 74.70%
Androgen receptor binding + 0.7438 74.38%
Thyroid receptor binding + 0.6481 64.81%
Glucocorticoid receptor binding + 0.6683 66.83%
Aromatase binding - 0.4827 48.27%
PPAR gamma + 0.7625 76.25%
Honey bee toxicity - 0.7802 78.02%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8998 89.98%

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 98.97% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.58% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 98.22% 94.75%
CHEMBL2581 P07339 Cathepsin D 96.89% 98.95%
CHEMBL284 P27487 Dipeptidyl peptidase IV 96.28% 95.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.89% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 95.20% 88.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.01% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.94% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.32% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.10% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.75% 90.08%
CHEMBL4040 P28482 MAP kinase ERK2 89.41% 83.82%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 87.69% 96.39%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.23% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.12% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 86.08% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.86% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.80% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 85.31% 92.97%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.19% 97.25%
CHEMBL2535 P11166 Glucose transporter 84.08% 98.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.89% 93.03%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.08% 93.99%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.79% 97.28%
CHEMBL204 P00734 Thrombin 82.26% 96.01%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.77% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 81.37% 98.59%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.71% 90.71%

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 139588747
LOTUS LTS0034581
wikiData Q105160559