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[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] 4-amino-4-oxobut-2-enoate

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 ca51c249-c213-42d8-a39d-f3983b3c5eb9
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [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] 4-amino-4-oxobut-2-enoate
SMILES (Canonical) CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)N)OC)O)OC)C
SMILES (Isomeric) CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)N)OC)O)OC)C
InChI InChI=1S/C40H63NO11/c1-22(2)37-27(7)32(50-34(43)17-16-33(41)42)21-40(49-12,52-37)29(9)36(45)28(8)38-30(47-10)15-13-14-23(3)18-25(5)35(44)26(6)19-24(4)20-31(48-11)39(46)51-38/h13-17,19-20,22,25-30,32,35-38,44-45H,18,21H2,1-12H3,(H2,41,42)
InChI Key QALDSNALLKBQDG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H63NO11
Molecular Weight 733.90 g/mol
Exact Mass 733.44011183 g/mol
Topological Polar Surface Area (TPSA) 173.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.94
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [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] 4-amino-4-oxobut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7161 71.61%
Caco-2 - 0.8411 84.11%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4924 49.24%
OATP2B1 inhibitior - 0.7091 70.91%
OATP1B1 inhibitior + 0.8469 84.69%
OATP1B3 inhibitior + 0.9312 93.12%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9290 92.90%
P-glycoprotein inhibitior + 0.7987 79.87%
P-glycoprotein substrate + 0.7814 78.14%
CYP3A4 substrate + 0.7227 72.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8875 88.75%
CYP3A4 inhibition - 0.9121 91.21%
CYP2C9 inhibition - 0.8438 84.38%
CYP2C19 inhibition - 0.8622 86.22%
CYP2D6 inhibition - 0.9243 92.43%
CYP1A2 inhibition - 0.9020 90.20%
CYP2C8 inhibition + 0.7443 74.43%
CYP inhibitory promiscuity - 0.9518 95.18%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8643 86.43%
Carcinogenicity (trinary) Non-required 0.5531 55.31%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9138 91.38%
Skin irritation - 0.7630 76.30%
Skin corrosion - 0.9369 93.69%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6556 65.56%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8575 85.75%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8351 83.51%
Acute Oral Toxicity (c) III 0.5502 55.02%
Estrogen receptor binding + 0.7438 74.38%
Androgen receptor binding + 0.6377 63.77%
Thyroid receptor binding + 0.5385 53.85%
Glucocorticoid receptor binding + 0.7865 78.65%
Aromatase binding + 0.6134 61.34%
PPAR gamma + 0.7273 72.73%
Honey bee toxicity - 0.6201 62.01%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.3788 37.88%

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 99.32% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.22% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.19% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.72% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.76% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.12% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.75% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.16% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.15% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.93% 97.09%
CHEMBL2535 P11166 Glucose transporter 88.65% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.62% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.54% 94.80%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.48% 93.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.84% 95.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.47% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.71% 89.00%
CHEMBL2581 P07339 Cathepsin D 83.37% 98.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.49% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 82.39% 94.73%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 82.35% 88.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.99% 97.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.98% 95.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.78% 97.21%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.64% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.41% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 81.37% 90.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.11% 94.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.40% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 80.23% 91.19%

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 162816101
LOTUS LTS0146410
wikiData Q104195636