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N-[(E)-11-[(13E,24Z)-16,22-Dihydroxy-10-methoxy-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]-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 baa901c1-b2cb-4d03-ada4-64adb764fb00
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name N-[(E)-11-[(13E,24Z)-16,22-dihydroxy-10-methoxy-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]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H60N4O13/c1-26(17-18-36(53)27(2)37(55-6)15-11-19-48(5)25-49)38(56-7)21-39-28(3)34(51)14-10-16-40-45-32(23-58-40)43-47-33(24-60-43)44-46-31(22-59-44)42(57-8)29(4)35(52)13-9-12-30(50)20-41(54)61-39/h9-11,13,16,19,22-30,34,37-39,42,50-51H,12,14-15,17-18,20-21H2,1-8H3/b13-9+,16-10-,19-11+
InChI Key RFDARNYKMNISNP-FGJKLWHMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H60N4O13
Molecular Weight 853.00 g/mol
Exact Mass 852.41568798 g/mol
Topological Polar Surface Area (TPSA) 227.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 5.93
H-Bond Acceptor 16
H-Bond Donor 2
Rotatable Bonds 15

Synonyms

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N-[(E)-11-[(13E,24Z)-16,22-Dihydroxy-10-methoxy-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]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide
Kabiramide C, 21-O-de(aminocarbonyl)-23,24-didehydro-3,23-demethyl-25-deoxy-25-oxo-

2D Structure

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2D Structure of N-[(E)-11-[(13E,24Z)-16,22-Dihydroxy-10-methoxy-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]-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 + 0.6362 63.62%
Caco-2 - 0.8589 85.89%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4665 46.65%
OATP2B1 inhibitior - 0.5770 57.70%
OATP1B1 inhibitior + 0.8154 81.54%
OATP1B3 inhibitior + 0.9113 91.13%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.9869 98.69%
P-glycoprotein inhibitior + 0.7699 76.99%
P-glycoprotein substrate + 0.7786 77.86%
CYP3A4 substrate + 0.7217 72.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8799 87.99%
CYP3A4 inhibition - 0.5611 56.11%
CYP2C9 inhibition - 0.8769 87.69%
CYP2C19 inhibition - 0.8350 83.50%
CYP2D6 inhibition - 0.9069 90.69%
CYP1A2 inhibition - 0.8124 81.24%
CYP2C8 inhibition + 0.7117 71.17%
CYP inhibitory promiscuity - 0.8933 89.33%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5422 54.22%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9081 90.81%
Skin irritation - 0.7832 78.32%
Skin corrosion - 0.9338 93.38%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7456 74.56%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5516 55.16%
skin sensitisation - 0.8832 88.32%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5216 52.16%
Acute Oral Toxicity (c) III 0.6335 63.35%
Estrogen receptor binding + 0.8076 80.76%
Androgen receptor binding + 0.7553 75.53%
Thyroid receptor binding + 0.6364 63.64%
Glucocorticoid receptor binding + 0.7922 79.22%
Aromatase binding + 0.5710 57.10%
PPAR gamma + 0.7989 79.89%
Honey bee toxicity - 0.6661 66.61%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8909 89.09%

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 97.48% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.16% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.89% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.60% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 89.64% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.54% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.16% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.62% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.38% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.66% 91.11%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.43% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.91% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.61% 97.09%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 85.61% 87.67%
CHEMBL340 P08684 Cytochrome P450 3A4 85.34% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.83% 96.77%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.24% 93.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.82% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.82% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 80.25% 94.73%
CHEMBL4015 P41597 C-C chemokine receptor type 2 80.15% 98.57%

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 6444280
LOTUS LTS0081329
wikiData Q105235312