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kabiramide B

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 3122a758-52e7-4641-b43d-a682187d0fa8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [(10R,11S,12S,14R,16S,20S,21R,22S,24E)-20-[(E,2S,3S,7R,8R,9R)-11-[formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-12,22-dihydroxy-10-methoxy-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-16-yl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H69N5O14/c1-26-18-32(65-47(48)58)20-42(57)66-40(21-39(59-8)27(2)14-15-37(55)30(5)43(60-9)28(3)16-17-52(7)25-53)29(4)36(54)12-11-13-41-49-34(23-62-41)45-51-35(24-64-45)46-50-33(22-63-46)44(61-10)31(6)38(56)19-26/h11,13,16-17,22-32,36,38-40,43-44,54,56H,12,14-15,18-21H2,1-10H3,(H2,48,58)/b13-11+,17-16+/t26-,27-,28+,29+,30-,31-,32-,36-,38-,39-,40-,43+,44+/m0/s1
InChI Key SVDMAXBQMZIUPX-QSPXEARGSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C47H69N5O14
Molecular Weight 928.10 g/mol
Exact Mass 927.48410189 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 6.54
H-Bond Acceptor 17
H-Bond Donor 3
Rotatable Bonds 16

Synonyms

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kabiramide B
CHEMBL554981

2D Structure

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2D Structure of kabiramide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7850 78.50%
Caco-2 - 0.8622 86.22%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.4317 43.17%
OATP2B1 inhibitior - 0.7197 71.97%
OATP1B1 inhibitior + 0.8236 82.36%
OATP1B3 inhibitior + 0.9200 92.00%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7572 75.72%
BSEP inhibitior + 0.9850 98.50%
P-glycoprotein inhibitior + 0.7573 75.73%
P-glycoprotein substrate + 0.8239 82.39%
CYP3A4 substrate + 0.7321 73.21%
CYP2C9 substrate - 0.8114 81.14%
CYP2D6 substrate - 0.8635 86.35%
CYP3A4 inhibition + 0.5056 50.56%
CYP2C9 inhibition - 0.8679 86.79%
CYP2C19 inhibition - 0.8152 81.52%
CYP2D6 inhibition - 0.9012 90.12%
CYP1A2 inhibition - 0.7865 78.65%
CYP2C8 inhibition + 0.7785 77.85%
CYP inhibitory promiscuity - 0.9405 94.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5217 52.17%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9042 90.42%
Skin irritation - 0.7826 78.26%
Skin corrosion - 0.9290 92.90%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7267 72.67%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5608 56.08%
skin sensitisation - 0.8759 87.59%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7101 71.01%
Acute Oral Toxicity (c) III 0.5984 59.84%
Estrogen receptor binding + 0.7939 79.39%
Androgen receptor binding + 0.7557 75.57%
Thyroid receptor binding + 0.6405 64.05%
Glucocorticoid receptor binding + 0.7958 79.58%
Aromatase binding + 0.5950 59.50%
PPAR gamma + 0.8051 80.51%
Honey bee toxicity - 0.6300 63.00%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9290 92.90%

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 97.57% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.36% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.80% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.38% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.17% 91.11%
CHEMBL261 P00915 Carbonic anhydrase I 92.47% 96.76%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.38% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 91.76% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.58% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.56% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 90.55% 97.79%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 90.14% 83.10%
CHEMBL340 P08684 Cytochrome P450 3A4 89.81% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.97% 96.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.32% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.22% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.44% 91.07%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.98% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.15% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.08% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.87% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.80% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.70% 89.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.77% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.62% 90.71%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.52% 93.10%

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 45267984
LOTUS LTS0202556
wikiData Q27136556