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Ammocidin 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 b6661dbd-0529-4b87-a04f-85e29fa03064
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (3E,5Z,7E,13E,15E)-20-[1-[5-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-17-hydroxy-5-methoxy-3,7,9,11,13,15,18-heptamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one
SMILES (Canonical) CC1CC(OC(=O)C(=CC(=CC(=CC(C(C(=CC(=CC(=CC1O)C)C)C)OC2C(C(C(C(O2)C)O)O)O)C)C)OC)C)C(C)C3(C(C(C(C(O3)CCCOC)(C)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)O)(C)O)(C)O)O)OC)O
SMILES (Isomeric) CC1CC(OC(=O)/C(=C/C(=C/C(=C/C(C(C(=C/C(=C/C(=C/C1O)/C)/C)C)OC2C(C(C(C(O2)C)O)O)O)C)/C)/OC)/C)C(C)C3(C(C(C(C(O3)CCCOC)(C)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)O)(C)O)(C)O)O)OC)O
InChI InChI=1S/C60H98O21/c1-30-21-31(2)25-42(61)33(4)27-43(77-55(67)36(7)26-41(72-16)24-32(3)23-35(6)50(34(5)22-30)79-56-49(64)48(63)47(62)38(9)76-56)37(8)60(70)54(73-17)52(66)59(14,44(80-60)19-18-20-71-15)81-46-29-58(13,69)53(40(11)75-46)78-45-28-57(12,68)51(65)39(10)74-45/h21-26,33,35,37-40,42-54,56,61-66,68-70H,18-20,27-29H2,1-17H3/b30-21+,31-25+,32-23+,34-22?,36-26+,41-24-
InChI Key OAHWARPJGYKCFN-MSHLDNDMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C60H98O21
Molecular Weight 1155.40 g/mol
Exact Mass 1154.66006013 g/mol
Topological Polar Surface Area (TPSA) 301.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 4.23
H-Bond Acceptor 21
H-Bond Donor 9
Rotatable Bonds 14

Synonyms

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RefChem:915710
CHEBI:217709
(3E,5Z,7E,13E,15E)-20-[1-[5-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-17-hydroxy-5-methoxy-3,7,9,11,13,15,18-heptamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one

2D Structure

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2D Structure of Ammocidin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5872 58.72%
Caco-2 - 0.8626 86.26%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7676 76.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8198 81.98%
OATP1B3 inhibitior + 0.8819 88.19%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9524 95.24%
P-glycoprotein inhibitior + 0.7453 74.53%
P-glycoprotein substrate + 0.8319 83.19%
CYP3A4 substrate + 0.7491 74.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8804 88.04%
CYP3A4 inhibition - 0.9572 95.72%
CYP2C9 inhibition - 0.8566 85.66%
CYP2C19 inhibition - 0.8828 88.28%
CYP2D6 inhibition - 0.9349 93.49%
CYP1A2 inhibition - 0.9168 91.68%
CYP2C8 inhibition + 0.7905 79.05%
CYP inhibitory promiscuity - 0.9590 95.90%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6583 65.83%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.8985 89.85%
Skin irritation - 0.6568 65.68%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7711 77.11%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8386 83.86%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7344 73.44%
Acute Oral Toxicity (c) III 0.6195 61.95%
Estrogen receptor binding + 0.7999 79.99%
Androgen receptor binding + 0.7379 73.79%
Thyroid receptor binding + 0.6880 68.80%
Glucocorticoid receptor binding + 0.8243 82.43%
Aromatase binding + 0.6686 66.86%
PPAR gamma + 0.8367 83.67%
Honey bee toxicity - 0.6329 63.29%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity - 0.3820 38.20%

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 99.44% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.50% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.30% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.72% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.17% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.87% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.72% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.13% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.03% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 90.75% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.84% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.46% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.63% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.25% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.95% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.73% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.59% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.19% 82.38%
CHEMBL221 P23219 Cyclooxygenase-1 83.93% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.72% 97.14%
CHEMBL4208 P20618 Proteasome component C5 83.68% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.06% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.14% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.40% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.87% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.30% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.21% 90.08%

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 139586186
LOTUS LTS0032952
wikiData Q77500935