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4-(1,3-Dihydroxypentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.07,12]heptacosa-14,20-diene-6,13,19-trione

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 872c5f49-9aab-4d62-aa4f-272b4ceec976
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name 4-(1,3-dihydroxypentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.07,12]heptacosa-14,20-diene-6,13,19-trione
SMILES (Canonical) CCC(CC(C1(CC(C2CCC(O2)CCC=C(C(=O)C(CCC=CC(=O)N3CCCCC3C(=O)O1)C)C)C)C)O)O
SMILES (Isomeric) CCC(CC(C1(CC(C2CCC(O2)CCC=C(C(=O)C(CCC=CC(=O)N3CCCCC3C(=O)O1)C)C)C)C)O)O
InChI InChI=1S/C33H53NO7/c1-6-25(35)20-29(36)33(5)21-24(4)28-18-17-26(40-28)14-11-13-23(3)31(38)22(2)12-7-8-16-30(37)34-19-10-9-15-27(34)32(39)41-33/h8,13,16,22,24-29,35-36H,6-7,9-12,14-15,17-21H2,1-5H3
InChI Key RZDPHKIJDVDPKG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H53NO7
Molecular Weight 575.80 g/mol
Exact Mass 575.38220303 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.05
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-(1,3-Dihydroxypentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.07,12]heptacosa-14,20-diene-6,13,19-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7796 77.96%
Caco-2 - 0.7373 73.73%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5684 56.84%
OATP2B1 inhibitior - 0.7228 72.28%
OATP1B1 inhibitior + 0.8571 85.71%
OATP1B3 inhibitior + 0.9331 93.31%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9806 98.06%
P-glycoprotein inhibitior + 0.7592 75.92%
P-glycoprotein substrate + 0.7346 73.46%
CYP3A4 substrate + 0.6963 69.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9000 90.00%
CYP3A4 inhibition - 0.9308 93.08%
CYP2C9 inhibition - 0.8896 88.96%
CYP2C19 inhibition - 0.8630 86.30%
CYP2D6 inhibition - 0.9338 93.38%
CYP1A2 inhibition - 0.8692 86.92%
CYP2C8 inhibition + 0.5673 56.73%
CYP inhibitory promiscuity - 0.9391 93.91%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4585 45.85%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9497 94.97%
Skin irritation - 0.7161 71.61%
Skin corrosion - 0.9061 90.61%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6894 68.94%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.7284 72.84%
skin sensitisation - 0.8538 85.38%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.6193 61.93%
Acute Oral Toxicity (c) III 0.5711 57.11%
Estrogen receptor binding + 0.7903 79.03%
Androgen receptor binding + 0.7243 72.43%
Thyroid receptor binding - 0.5968 59.68%
Glucocorticoid receptor binding + 0.7230 72.30%
Aromatase binding + 0.5366 53.66%
PPAR gamma + 0.5717 57.17%
Honey bee toxicity - 0.8009 80.09%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8340 83.40%

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 98.76% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.73% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.98% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.33% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 91.61% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.96% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.55% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.47% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.18% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.60% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.34% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.96% 97.14%
CHEMBL4208 P20618 Proteasome component C5 85.20% 90.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.30% 86.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.01% 93.40%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.75% 90.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.39% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.23% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.75% 93.04%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.15% 92.88%
CHEMBL1871 P10275 Androgen Receptor 80.89% 96.43%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.44% 91.71%
CHEMBL5255 O00206 Toll-like receptor 4 80.04% 92.50%

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 75168719
LOTUS LTS0046801
wikiData Q104197078