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Georatusin

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

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Internal ID 3650b84b-4b7a-457e-894d-55845522f091
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1R,2R,5R,8R,9S,11S,12R,13S,15S)-1-hydroxy-5-(1H-indol-3-ylmethyl)-2,9,11,13,15-pentamethyl-8-[(2S,4R)-4-methylhexan-2-yl]-7,16-dioxa-4-azabicyclo[10.3.1]hexadecane-3,6-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H52N2O5/c1-9-19(2)14-20(3)30-21(4)15-22(5)31-23(6)16-24(7)34(39,41-31)25(8)32(37)36-29(33(38)40-30)17-26-18-35-28-13-11-10-12-27(26)28/h10-13,18-25,29-31,35,39H,9,14-17H2,1-8H3,(H,36,37)/t19-,20+,21+,22+,23+,24+,25+,29-,30-,31-,34-/m1/s1
InChI Key RUYRJDGCBYKMPZ-XIPHHJFTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H52N2O5
Molecular Weight 568.80 g/mol
Exact Mass 568.38762276 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 7.80
Atomic LogP (AlogP) 6.24
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Georatusin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8584 85.84%
Caco-2 - 0.7571 75.71%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4138 41.38%
OATP2B1 inhibitior - 0.8559 85.59%
OATP1B1 inhibitior + 0.8878 88.78%
OATP1B3 inhibitior + 0.9202 92.02%
MATE1 inhibitior - 0.6868 68.68%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9854 98.54%
P-glycoprotein inhibitior + 0.7754 77.54%
P-glycoprotein substrate + 0.7469 74.69%
CYP3A4 substrate + 0.7090 70.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8474 84.74%
CYP3A4 inhibition - 0.5635 56.35%
CYP2C9 inhibition - 0.7856 78.56%
CYP2C19 inhibition - 0.8158 81.58%
CYP2D6 inhibition - 0.9363 93.63%
CYP1A2 inhibition - 0.8562 85.62%
CYP2C8 inhibition + 0.4547 45.47%
CYP inhibitory promiscuity + 0.5212 52.12%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5602 56.02%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9518 95.18%
Skin irritation - 0.7876 78.76%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7698 76.98%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5301 53.01%
skin sensitisation - 0.8761 87.61%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7322 73.22%
Acute Oral Toxicity (c) III 0.3710 37.10%
Estrogen receptor binding + 0.8239 82.39%
Androgen receptor binding + 0.7190 71.90%
Thyroid receptor binding + 0.5428 54.28%
Glucocorticoid receptor binding + 0.7783 77.83%
Aromatase binding + 0.7037 70.37%
PPAR gamma + 0.7928 79.28%
Honey bee toxicity - 0.7380 73.80%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9166 91.66%

Targets

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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 99.09% 91.11%
CHEMBL3837 P07711 Cathepsin L 97.10% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.57% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.42% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.22% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.93% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.78% 97.25%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.06% 88.56%
CHEMBL255 P29275 Adenosine A2b receptor 92.84% 98.59%
CHEMBL2996 Q05655 Protein kinase C delta 92.65% 97.79%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.38% 92.62%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.99% 97.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.62% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 91.36% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.26% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.28% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.60% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.83% 96.47%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.74% 94.62%
CHEMBL230 P35354 Cyclooxygenase-2 86.59% 89.63%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 85.50% 83.10%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.44% 94.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.43% 96.61%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.04% 95.71%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.94% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.86% 85.14%
CHEMBL333 P08253 Matrix metalloproteinase-2 83.84% 96.31%
CHEMBL1949 P62937 Cyclophilin A 81.94% 98.57%
CHEMBL2535 P11166 Glucose transporter 80.92% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 80.06% 94.73%

Plants that contains it

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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

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PubChem 139591135
LOTUS LTS0179229
wikiData Q105245891