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Reveromycin F

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 47f46459-cfce-4ab6-bbb0-49dd166a5630
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-[(1S,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-8-methyl-2-pentyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
SMILES (Canonical) CCCCCC1(CCC2(O1)CCC(C(O2)CC=C(C)C=CC(C(C)C=CC(=O)O)O)C)C(C=CC(=CC(=O)O)C)OC(=O)CCC(=O)O
SMILES (Isomeric) CCCCC[C@@]1(CC[C@@]2(O1)CC[C@@H]([C@H](O2)C/C=C(\C)/C=C/[C@@H]([C@@H](C)/C=C/C(=O)O)O)C)[C@H](/C=C/C(=C/C(=O)O)/C)OC(=O)CCC(=O)O
InChI InChI=1S/C37H54O11/c1-6-7-8-20-36(31(15-11-26(3)24-34(43)44)46-35(45)18-17-33(41)42)22-23-37(48-36)21-19-28(5)30(47-37)14-10-25(2)9-13-29(38)27(4)12-16-32(39)40/h9-13,15-16,24,27-31,38H,6-8,14,17-23H2,1-5H3,(H,39,40)(H,41,42)(H,43,44)/b13-9+,15-11+,16-12+,25-10+,26-24+/t27-,28-,29-,30+,31-,36+,37-/m0/s1
InChI Key LERGBDZGLQLWCD-SFKKXSHQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H54O11
Molecular Weight 674.80 g/mol
Exact Mass 674.36661253 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 6.52
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Reveromycin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9725 97.25%
Caco-2 - 0.8378 83.78%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7856 78.56%
OATP2B1 inhibitior - 0.7118 71.18%
OATP1B1 inhibitior + 0.8269 82.69%
OATP1B3 inhibitior + 0.8877 88.77%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9636 96.36%
P-glycoprotein inhibitior + 0.8022 80.22%
P-glycoprotein substrate + 0.6675 66.75%
CYP3A4 substrate + 0.7146 71.46%
CYP2C9 substrate - 0.8150 81.50%
CYP2D6 substrate - 0.9028 90.28%
CYP3A4 inhibition + 0.5567 55.67%
CYP2C9 inhibition - 0.8110 81.10%
CYP2C19 inhibition - 0.8508 85.08%
CYP2D6 inhibition - 0.9259 92.59%
CYP1A2 inhibition - 0.8437 84.37%
CYP2C8 inhibition + 0.6572 65.72%
CYP inhibitory promiscuity - 0.8771 87.71%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6116 61.16%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9246 92.46%
Skin irritation - 0.5679 56.79%
Skin corrosion - 0.9317 93.17%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6918 69.18%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8015 80.15%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.6652 66.52%
Acute Oral Toxicity (c) III 0.4312 43.12%
Estrogen receptor binding + 0.8299 82.99%
Androgen receptor binding + 0.6532 65.32%
Thyroid receptor binding + 0.5402 54.02%
Glucocorticoid receptor binding + 0.7975 79.75%
Aromatase binding + 0.6432 64.32%
PPAR gamma + 0.7288 72.88%
Honey bee toxicity - 0.7181 71.81%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9800 98.00%

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 97.08% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.82% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.68% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.66% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.60% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.79% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.46% 93.56%
CHEMBL299 P17252 Protein kinase C alpha 92.35% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.22% 100.00%
CHEMBL233 P35372 Mu opioid receptor 91.38% 97.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.35% 99.17%
CHEMBL2061 P19793 Retinoid X receptor alpha 90.24% 91.67%
CHEMBL5255 O00206 Toll-like receptor 4 88.25% 92.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.22% 96.47%
CHEMBL230 P35354 Cyclooxygenase-2 88.16% 89.63%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 88.04% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.31% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 86.84% 91.19%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.57% 82.50%
CHEMBL3776 Q14790 Caspase-8 86.48% 97.06%
CHEMBL1870 P28702 Retinoid X receptor beta 86.42% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.87% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.97% 89.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.22% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.01% 100.00%
CHEMBL236 P41143 Delta opioid receptor 82.91% 99.35%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.99% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.92% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.52% 97.09%
CHEMBL2004 P48443 Retinoid X receptor gamma 80.00% 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 53310438
LOTUS LTS0003851
wikiData Q105150745