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Bacillusin A

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 8e7a5653-bbc3-4aa8-b385-046d3705a4b4
Taxonomy Benzenoids > Phenol ethers > Anisoles
IUPAC Name 6,10,12,14,28,36,40,42,44,58-decahydroxy-4,34-bis(2-hydroxypropyl)-30,60-dimethoxy-16,46-dimethyl-3,33-dioxatricyclo[54.4.0.026,31]hexaconta-1(56),8,16,18,20,22,24,26(31),27,29,38,46,48,50,52,54,57,59-octadecaene-2,32-dione
SMILES (Canonical) CC1=CC=CC=CC=CC=CC2=C(C(=CC(=C2)O)OC)C(=O)OC(CC(CC=CC(CC(CC(CC(=CC=CC=CC=CC=CC3=C(C(=CC(=C3)O)OC)C(=O)OC(CC(CC=CC(CC(CC(C1)O)O)O)O)CC(C)O)C)O)O)O)O)CC(C)O
SMILES (Isomeric) CC1=CC=CC=CC=CC=CC2=C(C(=CC(=C2)O)OC)C(=O)OC(CC(CC=CC(CC(CC(CC(=CC=CC=CC=CC=CC3=C(C(=CC(=C3)O)OC)C(=O)OC(CC(CC=CC(CC(CC(C1)O)O)O)O)CC(C)O)C)O)O)O)O)CC(C)O
InChI InChI=1S/C68H92O18/c1-45-23-17-13-9-7-11-15-19-25-49-35-57(77)43-63(83-5)65(49)67(81)86-62(34-48(4)70)42-54(74)30-22-28-52(72)38-60(80)40-56(76)32-46(2)24-18-14-10-8-12-16-20-26-50-36-58(78)44-64(84-6)66(50)68(82)85-61(33-47(3)69)41-53(73)29-21-27-51(71)37-59(79)39-55(75)31-45/h7-28,35-36,43-44,47-48,51-56,59-62,69-80H,29-34,37-42H2,1-6H3
InChI Key NPLSGIXDWVETBM-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C68H92O18
Molecular Weight 1197.40 g/mol
Exact Mass 1196.62836608 g/mol
Topological Polar Surface Area (TPSA) 314.00 Ų
XlogP 9.90
Atomic LogP (AlogP) 8.58
H-Bond Acceptor 18
H-Bond Donor 12
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Bacillusin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9055 90.55%
Caco-2 - 0.8571 85.71%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6389 63.89%
OATP2B1 inhibitior - 0.7224 72.24%
OATP1B1 inhibitior + 0.8529 85.29%
OATP1B3 inhibitior + 0.8687 86.87%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9791 97.91%
P-glycoprotein inhibitior + 0.7440 74.40%
P-glycoprotein substrate + 0.6328 63.28%
CYP3A4 substrate + 0.6959 69.59%
CYP2C9 substrate + 0.5885 58.85%
CYP2D6 substrate - 0.8057 80.57%
CYP3A4 inhibition - 0.5714 57.14%
CYP2C9 inhibition - 0.6610 66.10%
CYP2C19 inhibition - 0.6673 66.73%
CYP2D6 inhibition - 0.8060 80.60%
CYP1A2 inhibition - 0.7318 73.18%
CYP2C8 inhibition + 0.5993 59.93%
CYP inhibitory promiscuity - 0.6384 63.84%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8755 87.55%
Carcinogenicity (trinary) Non-required 0.5252 52.52%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.8975 89.75%
Skin irritation - 0.8113 81.13%
Skin corrosion - 0.9569 95.69%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7907 79.07%
Micronuclear + 0.5759 57.59%
Hepatotoxicity - 0.5559 55.59%
skin sensitisation - 0.7934 79.34%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7974 79.74%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.6784 67.84%
Acute Oral Toxicity (c) III 0.3351 33.51%
Estrogen receptor binding + 0.7345 73.45%
Androgen receptor binding + 0.7669 76.69%
Thyroid receptor binding + 0.6505 65.05%
Glucocorticoid receptor binding + 0.7338 73.38%
Aromatase binding + 0.5412 54.12%
PPAR gamma + 0.7799 77.99%
Honey bee toxicity - 0.6905 69.05%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9869 98.69%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.02% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.35% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.31% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.49% 91.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.50% 97.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.28% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.55% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.35% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.20% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.62% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.97% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.78% 95.89%
CHEMBL2535 P11166 Glucose transporter 88.04% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.73% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.23% 94.00%
CHEMBL4208 P20618 Proteasome component C5 85.95% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.71% 91.07%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.00% 93.40%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.80% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 84.34% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.15% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.05% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.09% 96.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.61% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.13% 92.62%

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 132552436
LOTUS LTS0017385
wikiData Q104179877