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Neo-debromoaplysiatoxin F

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 d2fe9508-3a2b-4fbe-8060-58f062eaa630
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzylethers
IUPAC Name (3aS,7R,8S,9R)-9-hydroxy-7-[(2R,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3a,5,5,8-tetramethyl-4,7,8,9-tetrahydrofuro[3,2-f]chromen-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H36O6/c1-15(10-11-20(31-6)17-8-7-9-18(28)12-17)24-16(2)23(30)22-19-13-21(29)33-27(19,5)14-26(3,4)25(22)32-24/h7-9,12-13,15-16,20,23-24,28,30H,10-11,14H2,1-6H3/t15-,16+,20+,23-,24-,27+/m1/s1
InChI Key SYIAQOXXOMCBRL-FLHPNQJKSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C27H36O6
Molecular Weight 456.60 g/mol
Exact Mass 456.25118886 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.82
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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(3aS,7R,8S,9R)-9-hydroxy-7-((2R,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl)-3a,5,5,8-tetramethyl-4,7,8,9-tetrahydrofuro(3,2-f)chromen-2-one
(3aS,7R,8S,9R)-9-hydroxy-7-[(2R,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3a,5,5,8-tetramethyl-4,7,8,9-tetrahydrofuro[3,2-f]chromen-2-one
RefChem:165069
CHEBI:209165
(3aS,7R,8S,9R)-9-hydroxy-7-[(2R,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3a,5,5,8-tetramethyl-4,7,8,9-tetrahydrouro[3,2-]chromen-2-one

2D Structure

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2D Structure of Neo-debromoaplysiatoxin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9880 98.80%
Caco-2 - 0.5729 57.29%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7783 77.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8247 82.47%
OATP1B3 inhibitior + 0.8521 85.21%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7568 75.68%
P-glycoprotein inhibitior + 0.7573 75.73%
P-glycoprotein substrate + 0.6860 68.60%
CYP3A4 substrate + 0.6769 67.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8531 85.31%
CYP3A4 inhibition + 0.5928 59.28%
CYP2C9 inhibition - 0.6476 64.76%
CYP2C19 inhibition - 0.7359 73.59%
CYP2D6 inhibition - 0.8217 82.17%
CYP1A2 inhibition - 0.5960 59.60%
CYP2C8 inhibition - 0.5680 56.80%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.4939 49.39%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9342 93.42%
Skin irritation - 0.6474 64.74%
Skin corrosion - 0.9154 91.54%
Ames mutagenesis - 0.5215 52.15%
Human Ether-a-go-go-Related Gene inhibition + 0.7317 73.17%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5291 52.91%
skin sensitisation - 0.7696 76.96%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.5766 57.66%
Acute Oral Toxicity (c) I 0.4360 43.60%
Estrogen receptor binding + 0.7661 76.61%
Androgen receptor binding + 0.7295 72.95%
Thyroid receptor binding + 0.6861 68.61%
Glucocorticoid receptor binding + 0.8437 84.37%
Aromatase binding + 0.6544 65.44%
PPAR gamma + 0.6045 60.45%
Honey bee toxicity - 0.6899 68.99%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9767 97.67%

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
CHEMBL2581 P07339 Cathepsin D 99.15% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.01% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.25% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.24% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.96% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.07% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.20% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 91.02% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.49% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.47% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.09% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 87.01% 89.63%
CHEMBL236 P41143 Delta opioid receptor 86.75% 99.35%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.62% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.18% 91.19%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.53% 99.15%
CHEMBL221 P23219 Cyclooxygenase-1 83.15% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.89% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.78% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.97% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.95% 97.14%
CHEMBL2535 P11166 Glucose transporter 81.91% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.47% 95.50%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.46% 99.18%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.31% 92.94%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.14% 94.80%
CHEMBL226 P30542 Adenosine A1 receptor 80.26% 95.93%

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 146683105
LOTUS LTS0001762
wikiData Q105263582