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Bacicyclin

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 c8839e1a-a93f-4e41-941b-6e4b3462a189
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (3R,6R,9S,12S,15S)-3-benzyl-9-[(2S)-butan-2-yl]-6-methyl-15-(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H48N6O6/c1-8-19(6)26-31(43)33-20(7)27(39)35-23(15-21-12-10-9-11-13-21)28(40)32-16-24(38)34-22(14-17(2)3)29(41)36-25(18(4)5)30(42)37-26/h9-13,17-20,22-23,25-26H,8,14-16H2,1-7H3,(H,32,40)(H,33,43)(H,34,38)(H,35,39)(H,36,41)(H,37,42)/t19-,20+,22-,23+,25-,26-/m0/s1
InChI Key OBFRQFUQLPRNNO-WLBISBHISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H48N6O6
Molecular Weight 600.70 g/mol
Exact Mass 600.36353327 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 0.55
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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(3S,6S,9S,12R,15R)-15-benzyl-9-((2S)-butan-2-yl)-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
(3S,6S,9S,12R,15R)-15-benzyl-9-[(2S)-butan-2-yl]-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
RefChem:116214
SCHEMBL31197219
CHEBI:215462
(3R,6R,9S,12S,15S)-3-benzyl-9-[(2S)-butan-2-yl]-6-methyl-15-(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

2D Structure

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2D Structure of Bacicyclin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9739 97.39%
Caco-2 - 0.8338 83.38%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.6788 67.88%
OATP2B1 inhibitior - 0.7162 71.62%
OATP1B1 inhibitior + 0.8590 85.90%
OATP1B3 inhibitior + 0.9297 92.97%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8947 89.47%
P-glycoprotein inhibitior + 0.7709 77.09%
P-glycoprotein substrate + 0.8684 86.84%
CYP3A4 substrate + 0.5931 59.31%
CYP2C9 substrate + 0.5733 57.33%
CYP2D6 substrate - 0.8372 83.72%
CYP3A4 inhibition - 0.8510 85.10%
CYP2C9 inhibition - 0.9135 91.35%
CYP2C19 inhibition - 0.8136 81.36%
CYP2D6 inhibition - 0.9509 95.09%
CYP1A2 inhibition - 0.9184 91.84%
CYP2C8 inhibition - 0.5823 58.23%
CYP inhibitory promiscuity - 0.9822 98.22%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6813 68.13%
Carcinogenicity (trinary) Non-required 0.6912 69.12%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9485 94.85%
Skin irritation - 0.7895 78.95%
Skin corrosion - 0.9361 93.61%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7370 73.70%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5730 57.30%
skin sensitisation - 0.8890 88.90%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.6777 67.77%
Acute Oral Toxicity (c) III 0.6707 67.07%
Estrogen receptor binding + 0.7130 71.30%
Androgen receptor binding + 0.5956 59.56%
Thyroid receptor binding + 0.5895 58.95%
Glucocorticoid receptor binding + 0.7163 71.63%
Aromatase binding + 0.6088 60.88%
PPAR gamma + 0.7598 75.98%
Honey bee toxicity - 0.8033 80.33%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity - 0.4366 43.66%

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 99.56% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.72% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.58% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.36% 97.64%
CHEMBL4071 P08311 Cathepsin G 90.30% 94.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.24% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 89.23% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.91% 90.08%
CHEMBL1949 P62937 Cyclophilin A 88.77% 98.57%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.30% 91.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.97% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.42% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.33% 97.14%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 86.12% 99.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.29% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 84.22% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.18% 97.09%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.68% 92.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.42% 85.14%
CHEMBL4616 Q92847 Ghrelin receptor 83.29% 92.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.30% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 80.54% 94.73%
CHEMBL4040 P28482 MAP kinase ERK2 80.53% 83.82%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.00% 95.50%

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 146684013
LOTUS LTS0115714
wikiData Q105188984