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Tetromycin 4

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 b799df70-6615-4da3-bcdb-e7a572b65e4e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name (7Z,11Z)-17-[3,4-dihydroxy-5-(4-hydroxy-2-methoxy-6-methylbenzoyl)oxy-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) CC1CC2C(CC(=CC2C3(C1C(=CCCC(=CC4(C=C(C(CC45C(=O)C(=C3O)C(=O)O5)C)C(=O)O)C)C)C)C)C)OC6C(C(C(C(O6)C)OC(=O)C7=C(C=C(C=C7C)O)OC)O)O
SMILES (Isomeric) CC1CC2C(CC(=CC2C3(C1/C(=C\CC/C(=C\C4(C=C(C(CC45C(=O)C(=C3O)C(=O)O5)C)C(=O)O)C)/C)/C)C)C)OC6C(C(C(C(O6)C)OC(=O)C7=C(C=C(C=C7C)O)OC)O)O
InChI InChI=1S/C49H62O14/c1-22-12-11-13-24(3)37-26(5)17-30-32(48(37,9)41(53)36-42(54)49(63-45(36)58)20-27(6)31(43(55)56)21-47(49,8)19-22)14-23(2)15-33(30)61-46-39(52)38(51)40(28(7)60-46)62-44(57)35-25(4)16-29(50)18-34(35)59-10/h13-14,16,18-19,21,26-28,30,32-33,37-40,46,50-53H,11-12,15,17,20H2,1-10H3,(H,55,56)/b22-19-,24-13-,41-36?
InChI Key YBBPYHLBMFQENP-NKVPEUEOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H62O14
Molecular Weight 875.00 g/mol
Exact Mass 874.41395665 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.75
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Tetromycin 4

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 - 0.8623 86.23%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8041 80.41%
OATP2B1 inhibitior - 0.7242 72.42%
OATP1B1 inhibitior + 0.8207 82.07%
OATP1B3 inhibitior + 0.9422 94.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9125 91.25%
P-glycoprotein inhibitior + 0.7639 76.39%
P-glycoprotein substrate + 0.7636 76.36%
CYP3A4 substrate + 0.7467 74.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8722 87.22%
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 + 0.8480 84.80%
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 - 0.9059 90.59%
Skin irritation - 0.6213 62.13%
Skin corrosion - 0.9070 90.70%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4626 46.26%
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 + 0.5000 50.00%
Acute Oral Toxicity (c) I 0.4600 46.00%
Estrogen receptor binding + 0.8319 83.19%
Androgen receptor binding + 0.7355 73.55%
Thyroid receptor binding + 0.5689 56.89%
Glucocorticoid receptor binding + 0.7887 78.87%
Aromatase binding + 0.6818 68.18%
PPAR gamma + 0.8276 82.76%
Honey bee toxicity - 0.5851 58.51%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5900 59.00%
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 98.52% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.29% 96.09%
CHEMBL4208 P20618 Proteasome component C5 97.22% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.36% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.69% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.70% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 94.68% 95.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 93.72% 83.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.14% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.36% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 90.29% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.77% 99.23%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.45% 97.36%
CHEMBL2581 P07339 Cathepsin D 88.15% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.89% 96.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.95% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 84.34% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 83.66% 92.50%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.42% 95.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.48% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.44% 99.17%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.42% 82.38%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.88% 96.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.42% 93.40%
CHEMBL4530 P00488 Coagulation factor XIII 80.74% 96.00%
CHEMBL2535 P11166 Glucose transporter 80.70% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.49% 94.45%

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 139583309
LOTUS LTS0110308
wikiData Q75058936