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N-[(E,4S,5R,9R,10R,11R)-11-[(2S,3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21R,23R,24S,25S,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-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 88991f0a-aa0b-44dc-86a6-aee9570d3e7f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name N-[(E,4S,5R,9R,10R,11R)-11-[(2S,3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21R,23R,24S,25S,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H87NO15/c1-33-18-16-20-48(59)69-52(39(7)51(67-14)35(3)23-26-43(57)37(5)45(64-11)19-17-27-55(8)32-56)36(4)22-25-40(62-9)29-44(58)34(2)21-24-41(63-10)30-46(65-12)38(6)53-50(61)42(31-49(60)70-53)54(68-15)47(28-33)66-13/h16-18,20-22,24-25,27,31-32,34-41,44-47,50-54,58,61H,19,23,26,28-30H2,1-15H3/b20-16+,24-21+,25-22+,27-17+,33-18+/t34-,35+,36-,37-,38-,39+,40-,41-,44-,45-,46+,47+,50-,51+,52-,53-,54-/m0/s1
InChI Key GIEXXWAAMFTZSN-YYFPINEWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C54H87NO15
Molecular Weight 990.30 g/mol
Exact Mass 989.60757107 g/mol
Topological Polar Surface Area (TPSA) 195.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 6.53
H-Bond Acceptor 15
H-Bond Donor 2
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[(E,4S,5R,9R,10R,11R)-11-[(2S,3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21R,23R,24S,25S,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-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 + 0.7559 75.59%
Caco-2 - 0.8605 86.05%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6546 65.46%
OATP2B1 inhibitior - 0.7226 72.26%
OATP1B1 inhibitior + 0.7900 79.00%
OATP1B3 inhibitior + 0.9321 93.21%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior + 0.9897 98.97%
P-glycoprotein inhibitior + 0.7620 76.20%
P-glycoprotein substrate + 0.8181 81.81%
CYP3A4 substrate + 0.7475 74.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8905 89.05%
CYP3A4 inhibition - 0.7277 72.77%
CYP2C9 inhibition - 0.8630 86.30%
CYP2C19 inhibition - 0.8490 84.90%
CYP2D6 inhibition - 0.9086 90.86%
CYP1A2 inhibition - 0.8146 81.46%
CYP2C8 inhibition + 0.7521 75.21%
CYP inhibitory promiscuity - 0.9649 96.49%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5321 53.21%
Eye corrosion - 0.9816 98.16%
Eye irritation - 0.9047 90.47%
Skin irritation - 0.7088 70.88%
Skin corrosion - 0.9213 92.13%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7246 72.46%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.5184 51.84%
skin sensitisation - 0.8619 86.19%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7794 77.94%
Acute Oral Toxicity (c) III 0.5929 59.29%
Estrogen receptor binding + 0.7624 76.24%
Androgen receptor binding + 0.7291 72.91%
Thyroid receptor binding + 0.5974 59.74%
Glucocorticoid receptor binding + 0.7778 77.78%
Aromatase binding - 0.4903 49.03%
PPAR gamma + 0.7856 78.56%
Honey bee toxicity - 0.5552 55.52%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.6621 66.21%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.98% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.79% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.40% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.30% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.76% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 89.58% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 89.51% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.33% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.80% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.60% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.43% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.15% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.43% 97.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.10% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.03% 99.23%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.79% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.60% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.03% 85.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.71% 90.08%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.44% 96.77%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.40% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.17% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.11% 82.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.72% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.20% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.38% 90.71%
CHEMBL1871 P10275 Androgen Receptor 80.58% 96.43%
CHEMBL221 P23219 Cyclooxygenase-1 80.57% 90.17%

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 162881136
LOTUS LTS0090920
wikiData Q105008918