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Halolitoralin C

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 4c4b66b3-c473-49e3-8238-c48eb5c12f4c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H42N4O4/c1-9-14(7)18-22(30)24-16(11-12(3)4)20(28)26-19(15(8)10-2)23(31)25-17(13(5)6)21(29)27-18/h12-19H,9-11H2,1-8H3,(H,24,30)(H,25,31)(H,26,28)(H,27,29)/t14-,15-,16-,17-,18-,19-/m0/s1
InChI Key ACTUUECIBHHYLY-DYKIIFRCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H42N4O4
Molecular Weight 438.60 g/mol
Exact Mass 438.32060583 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 1.73
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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(3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
(3S,6S,9S,12S)-3,9-bis((2S)-butan-2-yl)-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
RefChem:145092
(3S,6S,9S,12S)-3,9-di(butan-2-yl)-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SCHEMBL29885671
CHEBI:221356

2D Structure

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2D Structure of Halolitoralin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9731 97.31%
Caco-2 - 0.6634 66.34%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.6857 68.57%
Subcellular localzation Mitochondria 0.5142 51.42%
OATP2B1 inhibitior - 0.8559 85.59%
OATP1B1 inhibitior + 0.8885 88.85%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9318 93.18%
BSEP inhibitior - 0.5553 55.53%
P-glycoprotein inhibitior + 0.5840 58.40%
P-glycoprotein substrate - 0.5302 53.02%
CYP3A4 substrate - 0.6066 60.66%
CYP2C9 substrate - 0.5955 59.55%
CYP2D6 substrate - 0.8630 86.30%
CYP3A4 inhibition - 0.8300 83.00%
CYP2C9 inhibition - 0.9080 90.80%
CYP2C19 inhibition - 0.8131 81.31%
CYP2D6 inhibition - 0.9328 93.28%
CYP1A2 inhibition - 0.9088 90.88%
CYP2C8 inhibition - 0.9630 96.30%
CYP inhibitory promiscuity - 0.9706 97.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6867 68.67%
Eye corrosion - 0.9764 97.64%
Eye irritation - 0.9405 94.05%
Skin irritation - 0.7834 78.34%
Skin corrosion - 0.9204 92.04%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5572 55.72%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.8886 88.86%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.5205 52.05%
Acute Oral Toxicity (c) III 0.5890 58.90%
Estrogen receptor binding + 0.7360 73.60%
Androgen receptor binding - 0.5297 52.97%
Thyroid receptor binding + 0.6457 64.57%
Glucocorticoid receptor binding + 0.5934 59.34%
Aromatase binding + 0.6220 62.20%
PPAR gamma + 0.6986 69.86%
Honey bee toxicity - 0.8503 85.03%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity - 0.5660 56.60%

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 97.08% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 96.70% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.62% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.04% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.92% 90.08%
CHEMBL1949 P62937 Cyclophilin A 90.51% 98.57%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.00% 96.47%
CHEMBL2996 Q05655 Protein kinase C delta 85.85% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.48% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.72% 95.56%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 81.37% 99.09%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.97% 97.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.58% 94.45%
CHEMBL3837 P07711 Cathepsin L 80.01% 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 11812205
LOTUS LTS0143358
wikiData Q77505526