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14,16-Dihydroxy-20-[11-[hydroxymethyl(methyl)amino]-2,8-dimethoxy-3,7-dimethyl-6-oxoundec-10-enyl]-10-methoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione

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 65791578-1d08-40ec-98c3-ce3b365e2845
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name 14,16-dihydroxy-20-[11-[hydroxymethyl(methyl)amino]-2,8-dimethoxy-3,7-dimethyl-6-oxoundec-10-enyl]-10-methoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H64N4O13/c1-26-12-9-10-14-40-45-33(23-58-40)43-47-34(24-60-43)44-46-32(22-59-44)42(57-8)29(4)36(53)19-30(50)18-31(51)20-41(54)61-39(26)21-38(56-7)27(2)15-16-35(52)28(3)37(55-6)13-11-17-48(5)25-49/h10-11,14,17,22-24,26-31,37-39,42,49-51H,9,12-13,15-16,18-21,25H2,1-8H3
InChI Key VMTDLKOWOZYTPX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H64N4O13
Molecular Weight 857.00 g/mol
Exact Mass 856.44698811 g/mol
Topological Polar Surface Area (TPSA) 230.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 5.95
H-Bond Acceptor 17
H-Bond Donor 3
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 14,16-Dihydroxy-20-[11-[hydroxymethyl(methyl)amino]-2,8-dimethoxy-3,7-dimethyl-6-oxoundec-10-enyl]-10-methoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5772 57.72%
Caco-2 - 0.8612 86.12%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4358 43.58%
OATP2B1 inhibitior - 0.8596 85.96%
OATP1B1 inhibitior + 0.8113 81.13%
OATP1B3 inhibitior + 0.9221 92.21%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9703 97.03%
P-glycoprotein inhibitior + 0.7609 76.09%
P-glycoprotein substrate + 0.7718 77.18%
CYP3A4 substrate + 0.7268 72.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8748 87.48%
CYP3A4 inhibition - 0.6722 67.22%
CYP2C9 inhibition - 0.8850 88.50%
CYP2C19 inhibition - 0.8619 86.19%
CYP2D6 inhibition - 0.9075 90.75%
CYP1A2 inhibition - 0.8349 83.49%
CYP2C8 inhibition + 0.7586 75.86%
CYP inhibitory promiscuity - 0.9291 92.91%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5573 55.73%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9071 90.71%
Skin irritation - 0.7735 77.35%
Skin corrosion - 0.9283 92.83%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7900 79.00%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.6108 61.08%
skin sensitisation - 0.8678 86.78%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.4494 44.94%
Acute Oral Toxicity (c) III 0.6226 62.26%
Estrogen receptor binding + 0.8336 83.36%
Androgen receptor binding + 0.7447 74.47%
Thyroid receptor binding + 0.6171 61.71%
Glucocorticoid receptor binding + 0.7843 78.43%
Aromatase binding + 0.6033 60.33%
PPAR gamma + 0.8126 81.26%
Honey bee toxicity - 0.6480 64.80%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.6859 68.59%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.47% 83.82%
CHEMBL2581 P07339 Cathepsin D 95.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.75% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.35% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.11% 99.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.13% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.13% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.09% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.30% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 88.97% 91.19%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.65% 90.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.88% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.81% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 83.61% 94.75%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 82.78% 87.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.11% 89.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.69% 98.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.29% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.21% 96.90%

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 17754051
LOTUS LTS0266739
wikiData Q105289273