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Brevetoxin 2

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 d457b7ac-06d9-4664-a504-437bf528654a
Taxonomy Phenylpropanoids and polyketides > Brevetoxins and derivatives
IUPAC Name 2-[[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]methyl]prop-2-enal
SMILES (Canonical) CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(CC=CC9C(O8)CC1C(O9)CC2C(O1)(C(CC(O2)CC(=C)C=O)O)C)C)(OC6(CC5)C)C
SMILES (Isomeric) C[C@@H]1C[C@H]2[C@@H](C[C@]3([C@H](O2)C[C@H]4[C@H](O3)C(=CC(=O)O4)C)C)O[C@@H]5[C@@H]1O[C@H]6C[C@@H]7[C@](C[C@@H]8[C@@](O7)(C/C=C\[C@@H]9[C@@H](O8)C[C@@H]1[C@@H](O9)C[C@@H]2[C@@](O1)([C@H](C[C@H](O2)CC(=C)C=O)O)C)C)(O[C@@]6(CC5)C)C
InChI InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1
InChI Key LYTCVQQGCSNFJU-FGRVLNGBSA-N
Popularity 64 references in papers

Physical and Chemical Properties

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Molecular Formula C50H70O14
Molecular Weight 895.10 g/mol
Exact Mass 894.47655690 g/mol
Topological Polar Surface Area (TPSA) 156.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 5.47
H-Bond Acceptor 14
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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79580-28-2
Brevetoxin 2
PbTx-2
CHEMBL413858
CHEBI:80770
Brevetoxin PbTx-2, Ptychodiscus brevis
brevetoxin pbtx-2
brevetoxin-2
Brevetoxin-2;PbTx-2
8WBN7K7T6Z
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Brevetoxin 2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9337 93.37%
Caco-2 - 0.8664 86.64%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6699 66.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8159 81.59%
OATP1B3 inhibitior + 0.8982 89.82%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6771 67.71%
BSEP inhibitior + 0.9730 97.30%
P-glycoprotein inhibitior + 0.7564 75.64%
P-glycoprotein substrate + 0.7933 79.33%
CYP3A4 substrate + 0.7339 73.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8885 88.85%
CYP3A4 inhibition - 0.6241 62.41%
CYP2C9 inhibition - 0.9307 93.07%
CYP2C19 inhibition - 0.9057 90.57%
CYP2D6 inhibition - 0.9633 96.33%
CYP1A2 inhibition - 0.8043 80.43%
CYP2C8 inhibition + 0.7690 76.90%
CYP inhibitory promiscuity - 0.9782 97.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6377 63.77%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9063 90.63%
Skin irritation + 0.6372 63.72%
Skin corrosion - 0.9104 91.04%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8052 80.52%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.5628 56.28%
skin sensitisation - 0.8120 81.20%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5692 56.92%
Acute Oral Toxicity (c) III 0.5384 53.84%
Estrogen receptor binding + 0.7942 79.42%
Androgen receptor binding + 0.7605 76.05%
Thyroid receptor binding + 0.5473 54.73%
Glucocorticoid receptor binding + 0.7581 75.81%
Aromatase binding + 0.6694 66.94%
PPAR gamma + 0.7885 78.85%
Honey bee toxicity - 0.7047 70.47%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9859 98.59%

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
CHEMBL5697 Q9GZT9 Egl nine homolog 1 97.78% 93.40%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.98% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.81% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.47% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.65% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.77% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.70% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.29% 96.09%
CHEMBL1871 P10275 Androgen Receptor 91.28% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.13% 97.09%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 89.08% 90.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.86% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.16% 91.07%
CHEMBL4208 P20618 Proteasome component C5 86.78% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.56% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 86.49% 97.79%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.69% 82.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.88% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 82.45% 91.49%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.64% 96.61%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.92% 89.34%

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 10865865
LOTUS LTS0074045
wikiData Q27149820