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[1-[Formyl(methyl)amino]-6-hydroxy-11-(16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl)-10-methoxy-3,5,9-trimethylundec-1-en-4-yl] acetate

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 60345f40-9ddd-4478-b2a8-9f37e2f04f26
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [1-[formyl(methyl)amino]-6-hydroxy-11-(16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl)-10-methoxy-3,5,9-trimethylundec-1-en-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H66N4O14/c1-27(17-18-38(56)29(3)44(64-32(6)53)28(2)19-20-51(7)26-52)40(59-9)22-41-31(5)39(58-8)15-12-16-42-48-35(24-61-42)46-50-36(25-63-46)47-49-34(23-62-47)45(60-10)30(4)37(55)14-11-13-33(54)21-43(57)65-41/h11-12,14,16,19-20,23-31,33,38-41,44-45,54,56H,13,15,17-18,21-22H2,1-10H3
InChI Key RJGURWXRVVOFCD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H66N4O14
Molecular Weight 911.00 g/mol
Exact Mass 910.45755279 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 6.54
H-Bond Acceptor 17
H-Bond Donor 2
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-[Formyl(methyl)amino]-6-hydroxy-11-(16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl)-10-methoxy-3,5,9-trimethylundec-1-en-4-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8265 82.65%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4880 48.80%
OATP2B1 inhibitior - 0.7173 71.73%
OATP1B1 inhibitior + 0.8085 80.85%
OATP1B3 inhibitior + 0.9083 90.83%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior + 0.9890 98.90%
P-glycoprotein inhibitior + 0.7621 76.21%
P-glycoprotein substrate + 0.8132 81.32%
CYP3A4 substrate + 0.7335 73.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8837 88.37%
CYP3A4 inhibition - 0.5874 58.74%
CYP2C9 inhibition - 0.8909 89.09%
CYP2C19 inhibition - 0.8599 85.99%
CYP2D6 inhibition - 0.9086 90.86%
CYP1A2 inhibition - 0.8262 82.62%
CYP2C8 inhibition + 0.7342 73.42%
CYP inhibitory promiscuity - 0.9276 92.76%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5563 55.63%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9045 90.45%
Skin irritation - 0.7835 78.35%
Skin corrosion - 0.9357 93.57%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7830 78.30%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.6682 66.82%
skin sensitisation - 0.8835 88.35%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.4773 47.73%
Acute Oral Toxicity (c) III 0.6447 64.47%
Estrogen receptor binding + 0.7878 78.78%
Androgen receptor binding + 0.7509 75.09%
Thyroid receptor binding + 0.6410 64.10%
Glucocorticoid receptor binding + 0.7917 79.17%
Aromatase binding + 0.5783 57.83%
PPAR gamma + 0.8090 80.90%
Honey bee toxicity - 0.6398 63.98%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8891 88.91%

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 99.22% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.66% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.81% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.66% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.15% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.77% 90.08%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 92.55% 87.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.68% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.68% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.43% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.37% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.47% 95.56%
CHEMBL4015 P41597 C-C chemokine receptor type 2 87.31% 98.57%
CHEMBL3401 O75469 Pregnane X receptor 84.57% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.84% 90.71%
CHEMBL255 P29275 Adenosine A2b receptor 82.06% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.00% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.75% 94.75%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.75% 95.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.74% 100.00%

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 73836762
LOTUS LTS0258181
wikiData Q105237459