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4-[(1R,3R,4R,5R,7S,10S,11S,14R,23S,24R,26S,31R,32R,33S,35R)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]-4-oxobutanoic acid

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 6883fbbd-b0c7-4f68-b3d6-11ebf790178b
Taxonomy Organic acids and derivatives > Keto acids and derivatives > Gamma-keto acids and derivatives
IUPAC Name 4-[(1R,3R,4R,5R,7S,10S,11S,14R,23S,24R,26S,31R,32R,33S,35R)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H67NO10/c1-26-8-7-9-37-42(22-28(3)30(5)25-46-37)15-12-31(34(47)10-11-38(48)49)20-33(42)40-35-19-27(2)21-44(53-35,55-40)24-36-39(50)29(4)23-43(54-36)16-17-45(56-43)41(6,51)14-13-32(18-26)52-45/h20,27-30,32-33,35-36,39-40,50-51H,1,7-19,21-25H2,2-6H3,(H,48,49)/t27-,28-,29-,30-,32-,33+,35+,36-,39-,40-,41+,42+,43+,44-,45+/m1/s1
InChI Key MRPUCWZEBLNKPU-LZFPAUDISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H67NO10
Molecular Weight 782.00 g/mol
Exact Mass 781.47649733 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 7.21
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[(1R,3R,4R,5R,7S,10S,11S,14R,23S,24R,26S,31R,32R,33S,35R)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]-4-oxobutanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8577 85.77%
Caco-2 - 0.8496 84.96%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5610 56.10%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.8298 82.98%
OATP1B3 inhibitior + 0.9226 92.26%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7021 70.21%
BSEP inhibitior + 0.9385 93.85%
P-glycoprotein inhibitior + 0.7635 76.35%
P-glycoprotein substrate + 0.7123 71.23%
CYP3A4 substrate + 0.7385 73.85%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.8959 89.59%
CYP3A4 inhibition - 0.8993 89.93%
CYP2C9 inhibition - 0.8571 85.71%
CYP2C19 inhibition - 0.8656 86.56%
CYP2D6 inhibition - 0.9330 93.30%
CYP1A2 inhibition - 0.8429 84.29%
CYP2C8 inhibition + 0.7848 78.48%
CYP inhibitory promiscuity - 0.9771 97.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4851 48.51%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9143 91.43%
Skin irritation - 0.6157 61.57%
Skin corrosion - 0.9090 90.90%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4817 48.17%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8122 81.22%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9395 93.95%
Acute Oral Toxicity (c) III 0.5246 52.46%
Estrogen receptor binding + 0.7492 74.92%
Androgen receptor binding + 0.7380 73.80%
Thyroid receptor binding - 0.5482 54.82%
Glucocorticoid receptor binding + 0.7341 73.41%
Aromatase binding + 0.6876 68.76%
PPAR gamma + 0.6844 68.44%
Honey bee toxicity - 0.6585 65.85%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9593 95.93%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.03% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.90% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.50% 85.14%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 91.98% 86.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.40% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 91.21% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.85% 95.89%
CHEMBL2581 P07339 Cathepsin D 88.00% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.88% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.01% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.57% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.22% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.22% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.75% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.10% 96.90%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.55% 89.05%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.73% 93.04%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.66% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 81.04% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.19% 89.00%

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 162975484
LOTUS LTS0048638
wikiData Q105170809