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methyl (7E,9Z,11R,12R,13S,14R,15R,16R,17S,18R,19S,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate

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 1d58e6f8-caa5-48f6-85be-1277f06fef1a
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name methyl (7E,9Z,11R,12R,13S,14R,15R,16R,17S,18R,19S,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate
SMILES (Canonical) CC1C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=O)C(=C4C3=C(C(=CC(C(C(C(C(C(C(C1O)C)O)C(=O)OC)O)C)O)(C)O)C)OCO4)C)OC(=O)C)C)C
SMILES (Isomeric) C[C@@H]1/C=C\C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=O)C(=C4C3=C(/C(=C/[C@]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@H]([C@@H]1O)C)O)C(=O)OC)O)C)O)(C)O)/C)OCO4)C)OC(=O)C)C)/C
InChI InChI=1S/C40H51NO14/c1-16-12-11-13-17(2)38(49)41-28-19(4)36(55-23(8)42)24-25(33(28)47)31(45)21(6)35-26(24)34(53-15-54-35)18(3)14-40(9,51)37(48)22(7)32(46)27(39(50)52-10)30(44)20(5)29(16)43/h11-14,16,20,22,27,29-30,32,37,43-44,46-48,51H,15H2,1-10H3,(H,41,49)/b12-11-,17-13+,18-14+/t16-,20+,22+,27-,29-,30-,32-,37-,40+/m1/s1
InChI Key JDECNKBYILMOLE-XGGUUBOUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H51NO14
Molecular Weight 769.80 g/mol
Exact Mass 769.33095530 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.10
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (7E,9Z,11R,12R,13S,14R,15R,16R,17S,18R,19S,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7873 78.73%
Caco-2 - 0.8643 86.43%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5222 52.22%
OATP2B1 inhibitior - 0.6847 68.47%
OATP1B1 inhibitior + 0.8014 80.14%
OATP1B3 inhibitior + 0.9414 94.14%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9349 93.49%
P-glycoprotein inhibitior + 0.7120 71.20%
P-glycoprotein substrate + 0.7478 74.78%
CYP3A4 substrate + 0.7191 71.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8921 89.21%
CYP3A4 inhibition - 0.7586 75.86%
CYP2C9 inhibition - 0.7766 77.66%
CYP2C19 inhibition - 0.8069 80.69%
CYP2D6 inhibition - 0.9268 92.68%
CYP1A2 inhibition - 0.7755 77.55%
CYP2C8 inhibition + 0.7051 70.51%
CYP inhibitory promiscuity - 0.6903 69.03%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5600 56.00%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9109 91.09%
Skin irritation - 0.7841 78.41%
Skin corrosion - 0.9363 93.63%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3663 36.63%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8334 83.34%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.7693 76.93%
Acute Oral Toxicity (c) III 0.6715 67.15%
Estrogen receptor binding + 0.7927 79.27%
Androgen receptor binding + 0.7103 71.03%
Thyroid receptor binding + 0.5279 52.79%
Glucocorticoid receptor binding + 0.7604 76.04%
Aromatase binding + 0.6006 60.06%
PPAR gamma + 0.7723 77.23%
Honey bee toxicity - 0.6859 68.59%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8319 83.19%

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 99.70% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.38% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.29% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.47% 96.77%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 94.54% 94.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.24% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.07% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.87% 98.95%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.61% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.16% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 90.62% 94.73%
CHEMBL3922 P50579 Methionine aminopeptidase 2 90.58% 97.28%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.76% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.53% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.43% 92.88%
CHEMBL1937 Q92769 Histone deacetylase 2 87.67% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.88% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.74% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.28% 91.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.39% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.45% 94.33%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.80% 80.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.17% 91.07%

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 162971740
LOTUS LTS0096883
wikiData Q105125402