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Teromycin 2

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 073defec-e67a-42ea-aa56-cc6f90c01118
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name (7Z,11Z)-17-[5-(2,4-dimethoxy-6-methylbenzoyl)oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,19,23-pentaene-4-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H64O14/c1-23-13-12-14-25(3)38-27(5)18-31-33(49(38,9)42(53)37-43(54)50(64-46(37)58)21-28(6)32(44(55)56)22-48(50,8)20-23)15-24(2)16-34(31)62-47-40(52)39(51)41(29(7)61-47)63-45(57)36-26(4)17-30(59-10)19-35(36)60-11/h14-15,17,19-20,22,27-29,31,33-34,38-41,47,51-53H,12-13,16,18,21H2,1-11H3,(H,55,56)/b23-20-,25-14-,42-37?
InChI Key KSVIKYZPJPUMOT-FAXDJISESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C50H64O14
Molecular Weight 889.00 g/mol
Exact Mass 888.42960671 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 7.05
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Teromycin 2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9551 95.51%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8041 80.41%
OATP2B1 inhibitior - 0.7257 72.57%
OATP1B1 inhibitior + 0.8174 81.74%
OATP1B3 inhibitior + 0.9422 94.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9590 95.90%
P-glycoprotein inhibitior + 0.7672 76.72%
P-glycoprotein substrate + 0.7558 75.58%
CYP3A4 substrate + 0.7452 74.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8746 87.46%
CYP3A4 inhibition - 0.7819 78.19%
CYP2C9 inhibition - 0.7988 79.88%
CYP2C19 inhibition - 0.7872 78.72%
CYP2D6 inhibition - 0.8789 87.89%
CYP1A2 inhibition + 0.5523 55.23%
CYP2C8 inhibition + 0.8389 83.89%
CYP inhibitory promiscuity - 0.8173 81.73%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Danger 0.5299 52.99%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9051 90.51%
Skin irritation - 0.6213 62.13%
Skin corrosion - 0.9070 90.70%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4331 43.31%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.5213 52.13%
skin sensitisation - 0.8451 84.51%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6371 63.71%
Acute Oral Toxicity (c) I 0.4600 46.00%
Estrogen receptor binding + 0.8367 83.67%
Androgen receptor binding + 0.7345 73.45%
Thyroid receptor binding + 0.5761 57.61%
Glucocorticoid receptor binding + 0.8003 80.03%
Aromatase binding + 0.7072 70.72%
PPAR gamma + 0.8324 83.24%
Honey bee toxicity - 0.5961 59.61%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9918 99.18%

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 99.86% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.16% 86.33%
CHEMBL4208 P20618 Proteasome component C5 97.90% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.39% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.20% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 96.19% 92.94%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 95.15% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.93% 85.14%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 94.75% 83.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.64% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.88% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.15% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.81% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 89.61% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.51% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.13% 94.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.10% 93.40%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.95% 91.07%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.67% 93.00%
CHEMBL2581 P07339 Cathepsin D 85.86% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.06% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 83.91% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.79% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.94% 99.15%
CHEMBL4530 P00488 Coagulation factor XIII 81.88% 96.00%
CHEMBL2535 P11166 Glucose transporter 80.82% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 80.57% 94.73%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.30% 100.00%

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 139588551
LOTUS LTS0275896
wikiData Q105145605