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Batrachotoxinin A

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 fd06996f-5816-4493-8aea-088a772636fd
Taxonomy Organoheterocyclic compounds > Oxazepines > 1,4-oxazepines
IUPAC Name (1R,5R,6S,9R,11S,12R,14R)-22-[(1S)-1-hydroxyethyl]-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-diene-9,12-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H35NO5/c1-15(26)17-6-7-23-18-5-4-16-12-22(28)9-8-20(16,2)24(18,30-22)19(27)13-21(17,23)14-25(3)10-11-29-23/h5-6,15-16,19,26-28H,4,7-14H2,1-3H3/t15-,16+,19+,20-,21-,22+,23-,24-/m0/s1
InChI Key ZKCSFQZJDZSMCH-IGLVISNFSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C24H35NO5
Molecular Weight 417.50 g/mol
Exact Mass 417.25152322 g/mol
Topological Polar Surface Area (TPSA) 82.40 Ų
XlogP -0.10
Atomic LogP (AlogP) 1.74
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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19457-37-5
962FMM1ISF
(1R,5R,6S,9R,11S,12R,14R)-22-[(1S)-1-hydroxyethyl]-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-diene-9,12-diol
UNII-962FMM1ISF
BATRACHOTOXININ A [MI]
(5AR-(5A.ALPHA.,7A.BETA.,9.ALPHA.,11A.BETA.,11B.ALPHA.,12.ALPHA.,13A.ALPHA.,14(S*)))-1,2,3,4,7A,10,11,11A,12,13-DECAHYDRO-14-(1-HYDROXYETHYL)-2,11A-DIMETHYL-7H-9,11B-EPOXY-13A,5A-PROPENOPHENANTHRO(2,1-F)(1,4)OXAZEPINE-9,12(8H)-DIOL
7H-9,11B-EPOXY-13A,5A-PROPENOPHENANTHRO(2,1-F)(1,4)OXAZEPINE-9,12(8H)-DIOL, 1,2,3,4,7A,10,11,11A,12,13-DECAHYDRO-14-((1S)-1-HYDROXYETHYL)-2,11A-DIMETHYL-, (5AR,7AR,9R,11AS,11BS,12R,13AR)-

2D Structure

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2D Structure of Batrachotoxinin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8193 81.93%
Caco-2 + 0.5649 56.49%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.5890 58.90%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9035 90.35%
OATP1B3 inhibitior + 0.9458 94.58%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.5762 57.62%
P-glycoprotein inhibitior - 0.7713 77.13%
P-glycoprotein substrate + 0.6549 65.49%
CYP3A4 substrate + 0.6713 67.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7018 70.18%
CYP3A4 inhibition - 0.9802 98.02%
CYP2C9 inhibition - 0.9118 91.18%
CYP2C19 inhibition - 0.9038 90.38%
CYP2D6 inhibition - 0.9262 92.62%
CYP1A2 inhibition - 0.8989 89.89%
CYP2C8 inhibition - 0.6078 60.78%
CYP inhibitory promiscuity - 0.9904 99.04%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4800 48.00%
Eye corrosion - 0.9824 98.24%
Eye irritation - 0.9820 98.20%
Skin irritation - 0.7465 74.65%
Skin corrosion - 0.9197 91.97%
Ames mutagenesis - 0.7637 76.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4857 48.57%
Micronuclear - 0.5300 53.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8240 82.40%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.8791 87.91%
Acute Oral Toxicity (c) III 0.5029 50.29%
Estrogen receptor binding + 0.8218 82.18%
Androgen receptor binding + 0.7238 72.38%
Thyroid receptor binding + 0.6911 69.11%
Glucocorticoid receptor binding + 0.6841 68.41%
Aromatase binding + 0.7412 74.12%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7864 78.64%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity - 0.5152 51.52%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.86% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.74% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.82% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.50% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.32% 91.11%
CHEMBL2581 P07339 Cathepsin D 89.41% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.19% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.33% 93.99%
CHEMBL1937 Q92769 Histone deacetylase 2 87.16% 94.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.88% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.62% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.63% 90.08%
CHEMBL4073 P09237 Matrix metalloproteinase 7 85.20% 97.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.71% 100.00%
CHEMBL4208 P20618 Proteasome component C5 83.63% 90.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.50% 90.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.29% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.96% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.48% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.71% 89.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 81.40% 95.34%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.91% 98.46%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.81% 96.61%

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 12300007
LOTUS LTS0248087
wikiData Q76422739