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Bacilosarcin B

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 4108d6b8-8916-426e-952d-9f60386590f6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives
IUPAC Name (2S)-2-[(2S,3S,5S,6S)-3-(2-amino-2-oxoethyl)-6-hydroxy-5,6-dimethylmorpholin-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide
SMILES (Canonical) CC1C(OC(C(N1)CC(=O)N)C(C(=O)NC(CC(C)C)C2CC3=C(C(=CC=C3)O)C(=O)O2)O)(C)O
SMILES (Isomeric) C[C@H]1[C@@](O[C@@H]([C@@H](N1)CC(=O)N)[C@@H](C(=O)N[C@@H](CC(C)C)[C@@H]2CC3=C(C(=CC=C3)O)C(=O)O2)O)(C)O
InChI InChI=1S/C24H35N3O8/c1-11(2)8-14(17-9-13-6-5-7-16(28)19(13)23(32)34-17)27-22(31)20(30)21-15(10-18(25)29)26-12(3)24(4,33)35-21/h5-7,11-12,14-15,17,20-21,26,28,30,33H,8-10H2,1-4H3,(H2,25,29)(H,27,31)/t12-,14-,15-,17-,20-,21-,24-/m0/s1
InChI Key RLVCRTWJOZGNEF-SHJDBJNPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H35N3O8
Molecular Weight 493.50 g/mol
Exact Mass 493.24241508 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -0.31
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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(2S)-2-[(2S,3S,5S,6S)-3-(2-amino-2-oxoethyl)-6-hydroxy-5,6-dimethylmorpholin-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide

2D Structure

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2D Structure of Bacilosarcin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5798 57.98%
Caco-2 - 0.8335 83.35%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.3646 36.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8828 88.28%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 0.8646 86.46%
OCT2 inhibitior - 0.9817 98.17%
BSEP inhibitior - 0.4826 48.26%
P-glycoprotein inhibitior - 0.4583 45.83%
P-glycoprotein substrate + 0.8378 83.78%
CYP3A4 substrate + 0.6813 68.13%
CYP2C9 substrate - 0.6309 63.09%
CYP2D6 substrate - 0.8078 80.78%
CYP3A4 inhibition - 0.8929 89.29%
CYP2C9 inhibition - 0.9082 90.82%
CYP2C19 inhibition - 0.8870 88.70%
CYP2D6 inhibition - 0.9350 93.50%
CYP1A2 inhibition - 0.8346 83.46%
CYP2C8 inhibition - 0.6303 63.03%
CYP inhibitory promiscuity - 0.9289 92.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5065 50.65%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9617 96.17%
Skin irritation - 0.7986 79.86%
Skin corrosion - 0.9374 93.74%
Ames mutagenesis - 0.5254 52.54%
Human Ether-a-go-go-Related Gene inhibition - 0.6326 63.26%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5267 52.67%
skin sensitisation - 0.8634 86.34%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7864 78.64%
Acute Oral Toxicity (c) III 0.5541 55.41%
Estrogen receptor binding + 0.7913 79.13%
Androgen receptor binding + 0.7093 70.93%
Thyroid receptor binding + 0.5727 57.27%
Glucocorticoid receptor binding + 0.7068 70.68%
Aromatase binding + 0.6419 64.19%
PPAR gamma + 0.7880 78.80%
Honey bee toxicity - 0.8430 84.30%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.7459 74.59%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.60% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.13% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.57% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.56% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.09% 95.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 96.15% 83.10%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.09% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.39% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.32% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.51% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 89.76% 90.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.73% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.35% 97.25%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.16% 96.21%
CHEMBL5028 O14672 ADAM10 88.11% 97.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.04% 99.15%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.75% 98.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.74% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.68% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.48% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.41% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.24% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.92% 100.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.57% 80.00%
CHEMBL3401 O75469 Pregnane X receptor 82.90% 94.73%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.50% 97.28%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.13% 95.56%
CHEMBL4208 P20618 Proteasome component C5 81.78% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.91% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.56% 90.71%

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 24905928
LOTUS LTS0184890
wikiData Q75063168