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(E)-Dhb-microcystin-HilR

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 6faefd42-cab5-4bb9-8da3-cd2f7c3b6b91
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2E,5R,8S,11R,15S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-[(2S)-2-methylbutyl]-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H74N10O12/c1-9-27(3)24-37-46(66)59-38(48(69)70)26-41(61)55-35(17-14-22-52-49(50)51)45(65)56-34(19-18-28(4)23-29(5)39(71-8)25-32-15-12-11-13-16-32)30(6)42(62)57-36(47(67)68)20-21-40(60)54-33(10-2)44(64)53-31(7)43(63)58-37/h10-13,15-16,18-19,23,27,29-31,34-39H,9,14,17,20-22,24-26H2,1-8H3,(H,53,64)(H,54,60)(H,55,61)(H,56,65)(H,57,62)(H,58,63)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,28-23+,33-10+/t27-,29-,30-,31+,34?,35-,36+,37-,38+,39-/m0/s1
InChI Key CJBURLKHSGYKKJ-LTCXHXEJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C49H74N10O12
Molecular Weight 995.20 g/mol
Exact Mass 994.54876783 g/mol
Topological Polar Surface Area (TPSA) 352.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 0.81
H-Bond Acceptor 11
H-Bond Donor 11
Rotatable Bonds 16

Synonyms

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CHEBI:211484
(2E,5R,8S,11R,15S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-[(2S)-2-methylbutyl]-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

2D Structure

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2D Structure of (E)-Dhb-microcystin-HilR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8134 81.34%
Caco-2 - 0.8667 86.67%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7378 73.78%
OATP2B1 inhibitior - 0.7167 71.67%
OATP1B1 inhibitior + 0.8021 80.21%
OATP1B3 inhibitior + 0.9272 92.72%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9467 94.67%
P-glycoprotein inhibitior + 0.7493 74.93%
P-glycoprotein substrate + 0.8576 85.76%
CYP3A4 substrate + 0.7360 73.60%
CYP2C9 substrate - 0.5747 57.47%
CYP2D6 substrate - 0.8803 88.03%
CYP3A4 inhibition - 0.8918 89.18%
CYP2C9 inhibition - 0.7856 78.56%
CYP2C19 inhibition - 0.7328 73.28%
CYP2D6 inhibition - 0.9006 90.06%
CYP1A2 inhibition - 0.8009 80.09%
CYP2C8 inhibition + 0.7959 79.59%
CYP inhibitory promiscuity - 0.9303 93.03%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6247 62.47%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.7678 76.78%
Skin corrosion - 0.9251 92.51%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7653 76.53%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5932 59.32%
skin sensitisation - 0.8276 82.76%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.5637 56.37%
Acute Oral Toxicity (c) III 0.4477 44.77%
Estrogen receptor binding + 0.7874 78.74%
Androgen receptor binding + 0.7416 74.16%
Thyroid receptor binding + 0.6221 62.21%
Glucocorticoid receptor binding + 0.6649 66.49%
Aromatase binding + 0.6571 65.71%
PPAR gamma + 0.7987 79.87%
Honey bee toxicity - 0.6647 66.47%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7641 76.41%

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 99.57% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.56% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.20% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.19% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.89% 91.11%
CHEMBL3837 P07711 Cathepsin L 96.48% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.99% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 94.11% 91.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.99% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.80% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.22% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.19% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.51% 97.64%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.35% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 91.57% 94.75%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.75% 85.31%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.22% 90.71%
CHEMBL1255126 O15151 Protein Mdm4 88.85% 90.20%
CHEMBL2535 P11166 Glucose transporter 87.51% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.49% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.15% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.74% 96.47%
CHEMBL4072 P07858 Cathepsin B 86.28% 93.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.09% 90.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.44% 100.00%
CHEMBL233 P35372 Mu opioid receptor 83.22% 97.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.64% 97.14%

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 139588326
LOTUS LTS0169894
wikiData Q104960822