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Isofistularin-3

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 60c36b4b-5c05-4887-bd24-84790a7417b3
Taxonomy Benzenoids > Phenol ethers
IUPAC Name (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H30Br6N4O11/c1-48-24-16(34)5-30(26(44)21(24)36)7-18(40-51-30)28(46)38-9-13(42)11-50-23-14(32)3-12(4-15(23)33)20(43)10-39-29(47)19-8-31(52-41-19)6-17(35)25(49-2)22(37)27(31)45/h3-6,13,20,26-27,42-45H,7-11H2,1-2H3,(H,38,46)(H,39,47)/t13?,20?,26-,27-,30+,31+/m0/s1
InChI Key TURTULDFIIAPTC-CJQKJACMSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C31H30Br6N4O11
Molecular Weight 1114.00 g/mol
Exact Mass 1113.69499 g/mol
Topological Polar Surface Area (TPSA) 210.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 4.06
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 12

Synonyms

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87099-50-1
1-Oxa-2-azaspiro(4.5)deca-2,6,8-triene-3-carboxamide, 7,9-dibromo-N-(3-(2,6-dibromo-4-(2-((((5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro(4.5)deca-2,6,8-trien-3-yl)carbonyl)amino)-1-hydroxyethyl)phenoxy)-2-hydroxypropyl)-10-hydroxy-8-methoxy-, (5S,10R)-
FISTULARIN-3
CHEMBL3236757
(5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

2D Structure

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2D Structure of Isofistularin-3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9755 97.55%
Caco-2 - 0.8516 85.16%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.5862 58.62%
OATP2B1 inhibitior + 0.5689 56.89%
OATP1B1 inhibitior + 0.8976 89.76%
OATP1B3 inhibitior + 0.9375 93.75%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8552 85.52%
P-glycoprotein inhibitior + 0.7451 74.51%
P-glycoprotein substrate + 0.6532 65.32%
CYP3A4 substrate + 0.6687 66.87%
CYP2C9 substrate - 0.8069 80.69%
CYP2D6 substrate - 0.7782 77.82%
CYP3A4 inhibition - 0.5344 53.44%
CYP2C9 inhibition - 0.6750 67.50%
CYP2C19 inhibition - 0.6005 60.05%
CYP2D6 inhibition - 0.8529 85.29%
CYP1A2 inhibition - 0.6625 66.25%
CYP2C8 inhibition + 0.5239 52.39%
CYP inhibitory promiscuity - 0.6751 67.51%
UGT catelyzed - 0.6841 68.41%
Carcinogenicity (binary) - 0.6610 66.10%
Carcinogenicity (trinary) Non-required 0.4799 47.99%
Eye corrosion - 0.9803 98.03%
Eye irritation - 0.9048 90.48%
Skin irritation - 0.7626 76.26%
Skin corrosion - 0.9199 91.99%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7026 70.26%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.6319 63.19%
skin sensitisation - 0.8185 81.85%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7475 74.75%
Acute Oral Toxicity (c) III 0.5868 58.68%
Estrogen receptor binding + 0.7914 79.14%
Androgen receptor binding + 0.6881 68.81%
Thyroid receptor binding + 0.5724 57.24%
Glucocorticoid receptor binding + 0.6409 64.09%
Aromatase binding + 0.6692 66.92%
PPAR gamma + 0.7083 70.83%
Honey bee toxicity - 0.7913 79.13%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8527 85.27%

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
CHEMBL240 Q12809 HERG 99.60% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.85% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.05% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.78% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 93.66% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.80% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.04% 91.07%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.42% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.61% 99.17%
CHEMBL4208 P20618 Proteasome component C5 90.44% 90.00%
CHEMBL2581 P07339 Cathepsin D 89.87% 98.95%
CHEMBL3437 Q16853 Amine oxidase, copper containing 87.94% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.90% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.33% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 87.04% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.60% 96.77%
CHEMBL2535 P11166 Glucose transporter 85.85% 98.75%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.74% 89.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.05% 92.62%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.42% 89.34%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.79% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.71% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.55% 98.75%

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 159041
LOTUS LTS0249970
wikiData Q105264973