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Terrosamycin 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 0a55fa14-42da-45ce-84fd-e5cd291395f4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
IUPAC Name (2R)-2-[(2S,3S,6R)-6-[[(2S,3R,5S,6R)-6-[[(2R,3S,5R,6S)-6-[(2R,3R,5R)-2,5-dihydroxy-5-[(2S,5S)-5-[(2R,5R,6S)-5-hydroxy-5,6-dimethyloxan-2-yl]-5-methyloxolan-2-yl]-3-methyl-4-oxohexyl]-6-methoxy-3,5-dimethyloxan-2-yl]methyl]-6-methoxy-3,5-dimethyloxan-2-yl]methyl]-3-methyloxan-2-yl]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H80O13/c1-25-14-15-33(56-39(25)31(7)41(49)50)22-35-26(2)20-29(5)46(54-13,57-35)24-36-27(3)21-28(4)45(53-12,58-36)23-34(47)30(6)40(48)44(11,52)38-17-19-43(10,59-38)37-16-18-42(9,51)32(8)55-37/h25-39,47,51-52H,14-24H2,1-13H3,(H,49,50)/t25-,26+,27-,28+,29-,30+,31+,32-,33+,34+,35-,36+,37+,38-,39-,42+,43-,44+,45-,46+/m0/s1
InChI Key ZTVHWWKOGFPEBH-STCRIONLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H80O13
Molecular Weight 841.10 g/mol
Exact Mass 840.55989260 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.44
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Terrosamycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8631 86.31%
Caco-2 - 0.8743 87.43%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8482 84.82%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8447 84.47%
OATP1B3 inhibitior - 0.2490 24.90%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9058 90.58%
P-glycoprotein inhibitior + 0.7631 76.31%
P-glycoprotein substrate + 0.6370 63.70%
CYP3A4 substrate + 0.7431 74.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8927 89.27%
CYP3A4 inhibition - 0.8156 81.56%
CYP2C9 inhibition - 0.8566 85.66%
CYP2C19 inhibition - 0.8954 89.54%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.9279 92.79%
CYP2C8 inhibition + 0.7558 75.58%
CYP inhibitory promiscuity - 0.9450 94.50%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6225 62.25%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9095 90.95%
Skin irritation - 0.6361 63.61%
Skin corrosion - 0.9225 92.25%
Ames mutagenesis - 0.5654 56.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6947 69.47%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.6491 64.91%
skin sensitisation - 0.9269 92.69%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7186 71.86%
Acute Oral Toxicity (c) I 0.5728 57.28%
Estrogen receptor binding + 0.8231 82.31%
Androgen receptor binding + 0.7271 72.71%
Thyroid receptor binding - 0.5304 53.04%
Glucocorticoid receptor binding + 0.8016 80.16%
Aromatase binding + 0.6642 66.42%
PPAR gamma + 0.7844 78.44%
Honey bee toxicity - 0.6993 69.93%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9104 91.04%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.43% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.56% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.41% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.38% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.27% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.47% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.21% 96.61%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.87% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.24% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.11% 96.47%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.90% 96.21%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 89.50% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.22% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 88.35% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.53% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.38% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.20% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.84% 96.77%
CHEMBL237 P41145 Kappa opioid receptor 86.51% 98.10%
CHEMBL340 P08684 Cytochrome P450 3A4 85.07% 91.19%
CHEMBL5028 O14672 ADAM10 84.76% 97.50%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.68% 92.29%
CHEMBL5255 O00206 Toll-like receptor 4 84.14% 92.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.94% 92.86%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.65% 95.71%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.55% 98.75%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 82.76% 98.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.94% 91.07%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.44% 89.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.41% 96.00%
CHEMBL1914 P06276 Butyrylcholinesterase 81.33% 95.00%
CHEMBL2581 P07339 Cathepsin D 80.99% 98.95%
CHEMBL1795117 Q8TEK3 Histone-lysine N-methyltransferase, H3 lysine-79 specific 80.67% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.60% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.02% 95.89%

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 146682975
LOTUS LTS0024455
wikiData Q105383255