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N-[11-(12,16-dihydroxy-10-methoxy-11,21-dimethyl-18-oxo-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)-heptaen-20-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide

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 7b0f5477-2572-4947-adae-68f69b366d5d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name N-[11-(12,16-dihydroxy-10-methoxy-11,21-dimethyl-18-oxo-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)-heptaen-20-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H64N4O12/c1-27-13-9-10-17-40-45-33(24-57-40)43-47-34(25-59-43)44-46-32(23-58-44)42(56-8)30(4)35(51)15-11-14-31(50)21-41(53)60-39(27)22-38(55-7)28(2)18-19-36(52)29(3)37(54-6)16-12-20-48(5)26-49/h10,12,17,20,23-31,35,37-39,42,50-51H,9,11,13-16,18-19,21-22H2,1-8H3
InChI Key RONXDTSKNRMWMA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H64N4O12
Molecular Weight 841.00 g/mol
Exact Mass 840.45207349 g/mol
Topological Polar Surface Area (TPSA) 210.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 6.98
H-Bond Acceptor 15
H-Bond Donor 2
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[11-(12,16-dihydroxy-10-methoxy-11,21-dimethyl-18-oxo-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)-heptaen-20-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7150 71.50%
Caco-2 - 0.8596 85.96%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5042 50.42%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8128 81.28%
OATP1B3 inhibitior + 0.9057 90.57%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8072 80.72%
BSEP inhibitior + 0.9924 99.24%
P-glycoprotein inhibitior + 0.7670 76.70%
P-glycoprotein substrate + 0.7752 77.52%
CYP3A4 substrate + 0.7221 72.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8706 87.06%
CYP3A4 inhibition - 0.5535 55.35%
CYP2C9 inhibition - 0.8827 88.27%
CYP2C19 inhibition - 0.8483 84.83%
CYP2D6 inhibition - 0.9072 90.72%
CYP1A2 inhibition - 0.8122 81.22%
CYP2C8 inhibition + 0.7426 74.26%
CYP inhibitory promiscuity - 0.8863 88.63%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5467 54.67%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9086 90.86%
Skin irritation - 0.7839 78.39%
Skin corrosion - 0.9344 93.44%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7668 76.68%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5533 55.33%
skin sensitisation - 0.8865 88.65%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6409 64.09%
Acute Oral Toxicity (c) III 0.6285 62.85%
Estrogen receptor binding + 0.8016 80.16%
Androgen receptor binding + 0.7455 74.55%
Thyroid receptor binding + 0.6329 63.29%
Glucocorticoid receptor binding + 0.7690 76.90%
Aromatase binding + 0.5832 58.32%
PPAR gamma + 0.8059 80.59%
Honey bee toxicity - 0.6710 67.10%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9053 90.53%

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
CHEMBL2581 P07339 Cathepsin D 97.46% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.44% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.75% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.47% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.15% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.89% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.19% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.01% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 86.25% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.21% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.85% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 84.32% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.04% 96.77%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 83.69% 87.67%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.30% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.28% 95.89%
CHEMBL4040 P28482 MAP kinase ERK2 83.04% 83.82%
CHEMBL5255 O00206 Toll-like receptor 4 81.69% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.61% 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 74051706
LOTUS LTS0197765
wikiData Q105242349