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Kabiramide K

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 d315039d-2b46-42d1-982e-e795aaa51ae1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name N-[(1E,3S,4E,9S,10S)-11-[(10R,11S,12S,14S,16S,20S,21R,22S,24E)-12,16-dihydroxy-10,22-dimethoxy-11,14,21-trimethyl-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]-10-methoxy-3,5,9-trimethyl-6-oxoundeca-1,4-dienyl]-N-methylformamide
SMILES (Canonical) CC1CC(CC(=O)OC(C(C(CC=CC2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)C(C(C(C1)O)C)OC)OC)C)CC(C(C)CCC(=O)C(=CC(C)C=CN(C)C=O)C)OC)O
SMILES (Isomeric) C[C@H]1C[C@@H](CC(=O)O[C@H]([C@@H]([C@H](C/C=C/C2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)[C@@H]([C@H]([C@H](C1)O)C)OC)OC)C)C[C@@H]([C@@H](C)CCC(=O)/C(=C/[C@H](C)/C=C/N(C)C=O)/C)OC)O
InChI InChI=1S/C46H66N4O12/c1-27(16-17-50(7)26-51)18-30(4)37(53)15-14-29(3)40(57-9)22-41-32(6)39(56-8)12-11-13-42-47-35(24-59-42)45-49-36(25-61-45)46-48-34(23-60-46)44(58-10)31(5)38(54)20-28(2)19-33(52)21-43(55)62-41/h11,13,16-18,23-29,31-33,38-41,44,52,54H,12,14-15,19-22H2,1-10H3/b13-11+,17-16+,30-18+/t27-,28+,29+,31+,32-,33+,38+,39+,40+,41+,44-/m1/s1
InChI Key BURLCNUJBHPOOO-RUWUMMDESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C46H66N4O12
Molecular Weight 867.00 g/mol
Exact Mass 866.46772355 g/mol
Topological Polar Surface Area (TPSA) 210.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 7.39
H-Bond Acceptor 15
H-Bond Donor 2
Rotatable Bonds 14

Synonyms

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CHEBI:68061
CHEMBL1802298

2D Structure

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2D Structure of Kabiramide K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7442 74.42%
Caco-2 - 0.8610 86.10%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5146 51.46%
OATP2B1 inhibitior - 0.7168 71.68%
OATP1B1 inhibitior + 0.8055 80.55%
OATP1B3 inhibitior + 0.9142 91.42%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8072 80.72%
BSEP inhibitior + 0.9902 99.02%
P-glycoprotein inhibitior + 0.7680 76.80%
P-glycoprotein substrate + 0.8093 80.93%
CYP3A4 substrate + 0.7315 73.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8799 87.99%
CYP3A4 inhibition - 0.6019 60.19%
CYP2C9 inhibition - 0.8399 83.99%
CYP2C19 inhibition - 0.7874 78.74%
CYP2D6 inhibition - 0.8972 89.72%
CYP1A2 inhibition - 0.7097 70.97%
CYP2C8 inhibition + 0.7526 75.26%
CYP inhibitory promiscuity - 0.8571 85.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.4909 49.09%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9084 90.84%
Skin irritation - 0.7724 77.24%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8105 81.05%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.6234 62.34%
skin sensitisation - 0.8708 87.08%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5201 52.01%
Acute Oral Toxicity (c) III 0.6022 60.22%
Estrogen receptor binding + 0.7907 79.07%
Androgen receptor binding + 0.7578 75.78%
Thyroid receptor binding + 0.6456 64.56%
Glucocorticoid receptor binding + 0.8010 80.10%
Aromatase binding + 0.5855 58.55%
PPAR gamma + 0.8035 80.35%
Honey bee toxicity - 0.6084 60.84%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5348 53.48%
Fish aquatic toxicity + 0.9212 92.12%

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 98.19% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.27% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.88% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.70% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.23% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.64% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 91.30% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.51% 93.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 89.50% 92.29%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.04% 93.10%
CHEMBL340 P08684 Cytochrome P450 3A4 88.36% 91.19%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.16% 95.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.63% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.85% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.92% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.97% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.55% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.44% 90.08%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.37% 85.11%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 82.03% 88.84%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.80% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.64% 94.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 81.58% 87.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.47% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.45% 96.90%
CHEMBL4015 P41597 C-C chemokine receptor type 2 81.41% 98.57%
CHEMBL3401 O75469 Pregnane X receptor 81.25% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.37% 96.00%

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 53262841
LOTUS LTS0186535
wikiData Q27136555