Reedsmycin D

Details

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Internal ID 942619c1-01f9-47b2-87be-65ead9a37f6a
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (5E,7E,9E,11Z,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one
SMILES (Canonical) CCC(C)C1C(C=CC(CC(CC(CC(CC(CC(CC(CC(CC=CC=CC=CC=CC=CC(=O)O1)O)O)O)O)O)O)O)O)C
SMILES (Isomeric) CCC(C)C1C(/C=C/C(CC(CC(CC(CC(CC(CC(CC(C/C=C\C=C\C=C\C=C\C=CC(=O)O1)O)O)O)O)O)O)O)O)C
InChI InChI=1S/C36H58O10/c1-4-25(2)36-26(3)16-17-28(38)19-30(40)21-32(42)23-34(44)24-33(43)22-31(41)20-29(39)18-27(37)14-12-10-8-6-5-7-9-11-13-15-35(45)46-36/h5-13,15-17,25-34,36-44H,4,14,18-24H2,1-3H3/b7-5+,8-6+,11-9+,12-10-,15-13?,17-16+
InChI Key XVBIZWCWDZDOMC-MYIUKXANSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H58O10
Molecular Weight 650.80 g/mol
Exact Mass 650.40299804 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 2.94
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Reedsmycin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8442 84.42%
Caco-2 - 0.8564 85.64%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5202 52.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7838 78.38%
OATP1B3 inhibitior + 0.9503 95.03%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.6984 69.84%
P-glycoprotein inhibitior - 0.4420 44.20%
P-glycoprotein substrate - 0.5969 59.69%
CYP3A4 substrate + 0.5975 59.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8994 89.94%
CYP3A4 inhibition - 0.5401 54.01%
CYP2C9 inhibition - 0.8848 88.48%
CYP2C19 inhibition - 0.7483 74.83%
CYP2D6 inhibition - 0.9459 94.59%
CYP1A2 inhibition - 0.9237 92.37%
CYP2C8 inhibition - 0.8101 81.01%
CYP inhibitory promiscuity - 0.9114 91.14%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6614 66.14%
Eye corrosion - 0.9709 97.09%
Eye irritation - 0.9285 92.85%
Skin irritation - 0.6228 62.28%
Skin corrosion - 0.8946 89.46%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8176 81.76%
Micronuclear - 0.6041 60.41%
Hepatotoxicity + 0.5479 54.79%
skin sensitisation - 0.7101 71.01%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity - 0.5397 53.97%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7894 78.94%
Acute Oral Toxicity (c) III 0.5800 58.00%
Estrogen receptor binding + 0.7553 75.53%
Androgen receptor binding - 0.5220 52.20%
Thyroid receptor binding - 0.5148 51.48%
Glucocorticoid receptor binding + 0.5568 55.68%
Aromatase binding - 0.5302 53.02%
PPAR gamma + 0.6360 63.60%
Honey bee toxicity - 0.8056 80.56%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8180 81.80%

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 96.74% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.31% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.00% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.76% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.44% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.39% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.61% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.24% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.07% 96.77%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.86% 96.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.40% 89.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.91% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.54% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.10% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.03% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.16% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.09% 99.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 146684572
LOTUS LTS0187579
wikiData Q105342765