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4-O-[2-[3-hydroxy-4-(10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] 1-O-[(2-oxo-1,3-dihydropyrrol-5-yl)methyl] but-2-enedioate

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 ca6a66e3-c46c-4123-b95b-2a995d2010ec
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 4-O-[2-[3-hydroxy-4-(10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] 1-O-[(2-oxo-1,3-dihydropyrrol-5-yl)methyl] but-2-enedioate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H67NO13/c1-25(2)42-30(7)36(57-39(49)19-18-38(48)56-24-33-16-17-37(47)46-33)23-45(55-12,59-42)32(9)41(51)31(8)43-34(53-10)15-13-14-26(3)20-28(5)40(50)29(6)21-27(4)22-35(54-11)44(52)58-43/h13-16,18-19,21-22,25,28-32,34,36,40-43,50-51H,17,20,23-24H2,1-12H3,(H,46,47)
InChI Key DHGOLDVSUHASSH-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H67NO13
Molecular Weight 830.00 g/mol
Exact Mass 829.46124119 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.40
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-O-[2-[3-hydroxy-4-(10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] 1-O-[(2-oxo-1,3-dihydropyrrol-5-yl)methyl] but-2-enedioate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8282 82.82%
Caco-2 - 0.8600 86.00%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7147 71.47%
OATP2B1 inhibitior - 0.7139 71.39%
OATP1B1 inhibitior + 0.8233 82.33%
OATP1B3 inhibitior + 0.9308 93.08%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9820 98.20%
P-glycoprotein inhibitior + 0.7777 77.77%
P-glycoprotein substrate + 0.7827 78.27%
CYP3A4 substrate + 0.7353 73.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8956 89.56%
CYP3A4 inhibition - 0.7541 75.41%
CYP2C9 inhibition - 0.8581 85.81%
CYP2C19 inhibition - 0.8837 88.37%
CYP2D6 inhibition - 0.9259 92.59%
CYP1A2 inhibition - 0.8857 88.57%
CYP2C8 inhibition + 0.7926 79.26%
CYP inhibitory promiscuity - 0.8693 86.93%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9328 93.28%
Carcinogenicity (trinary) Non-required 0.5520 55.20%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9093 90.93%
Skin irritation - 0.7443 74.43%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7845 78.45%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.5718 57.18%
skin sensitisation - 0.8480 84.80%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8179 81.79%
Acute Oral Toxicity (c) III 0.5626 56.26%
Estrogen receptor binding + 0.8136 81.36%
Androgen receptor binding + 0.6919 69.19%
Thyroid receptor binding + 0.5701 57.01%
Glucocorticoid receptor binding + 0.8012 80.12%
Aromatase binding + 0.6277 62.77%
PPAR gamma + 0.7788 77.88%
Honey bee toxicity - 0.6156 61.56%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8236 82.36%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.88% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.25% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.66% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.44% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.63% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.36% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.58% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.08% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.07% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.34% 86.33%
CHEMBL2535 P11166 Glucose transporter 91.13% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.46% 96.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.15% 96.77%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.91% 97.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.24% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.86% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 87.48% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.56% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.35% 94.80%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.34% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 82.25% 91.19%
CHEMBL1902 P62942 FK506-binding protein 1A 82.18% 97.05%
CHEMBL4208 P20618 Proteasome component C5 81.49% 90.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.10% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.86% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.28% 99.17%

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 85048239
LOTUS LTS0261660
wikiData Q103818389