Kansuinin B

Details

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Internal ID 5fe56f3e-037c-420d-8ed1-9dd701415e21
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [(1S,3S,4R,6R,9R,10S,12R,13S,14R,15R,16S)-1,14-diacetyloxy-10-benzoyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-yl] benzoate
SMILES (Canonical) CC1C2C(O2)C(C(=O)C(C(C(=C)C(C3C(C(C(C3(C1=O)OC(=O)C)O)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)(C)C
SMILES (Isomeric) C[C@H]1[C@@H]2[C@H](O2)C(C(=O)[C@@H]([C@H](C(=C)[C@@H]([C@H]3[C@H]([C@]([C@@H]([C@@]3(C1=O)OC(=O)C)O)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)(C)C
InChI InChI=1S/C38H42O14/c1-18-26(50-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,47)35(46)38(24,52-21(4)40)29(42)19(2)28-32(49-28)36(5,6)30(43)25(41)27(18)51-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24-,25+,26-,27-,28+,31+,32-,35-,37-,38+/m0/s1
InChI Key JFOILMZFESGPDU-AOFCAHJOSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C38H42O14
Molecular Weight 722.70 g/mol
Exact Mass 722.25745601 g/mol
Topological Polar Surface Area (TPSA) 213.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.91
H-Bond Acceptor 14
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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CHEMBL448506
CHEBI:177455
[(1S,3S,4R,6R,9R,10S,12R,13S,14R,15R,16S)-1,14-diacetyloxy-10-benzoyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-yl] benzoate

2D Structure

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2D Structure of Kansuinin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9609 96.09%
Caco-2 - 0.8340 83.40%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6686 66.86%
OATP2B1 inhibitior - 0.5709 57.09%
OATP1B1 inhibitior + 0.7865 78.65%
OATP1B3 inhibitior + 0.8871 88.71%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8555 85.55%
P-glycoprotein inhibitior + 0.8408 84.08%
P-glycoprotein substrate - 0.5129 51.29%
CYP3A4 substrate + 0.6792 67.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8751 87.51%
CYP3A4 inhibition - 0.7555 75.55%
CYP2C9 inhibition - 0.7519 75.19%
CYP2C19 inhibition - 0.6592 65.92%
CYP2D6 inhibition - 0.9149 91.49%
CYP1A2 inhibition - 0.7845 78.45%
CYP2C8 inhibition + 0.6545 65.45%
CYP inhibitory promiscuity - 0.6508 65.08%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9343 93.43%
Carcinogenicity (trinary) Non-required 0.4496 44.96%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.8776 87.76%
Skin irritation - 0.7248 72.48%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4304 43.04%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.6268 62.68%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.6585 65.85%
Acute Oral Toxicity (c) III 0.4598 45.98%
Estrogen receptor binding + 0.7631 76.31%
Androgen receptor binding + 0.6829 68.29%
Thyroid receptor binding + 0.6538 65.38%
Glucocorticoid receptor binding + 0.7023 70.23%
Aromatase binding + 0.5394 53.94%
PPAR gamma + 0.7452 74.52%
Honey bee toxicity - 0.7494 74.94%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 1.0000 100.00%

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 97.14% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.85% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 93.96% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.68% 99.23%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 89.92% 81.11%
CHEMBL5028 O14672 ADAM10 86.39% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 86.09% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.73% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.13% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.67% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 83.20% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.15% 83.00%
CHEMBL2996 Q05655 Protein kinase C delta 82.91% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.75% 89.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.49% 94.62%
CHEMBL340 P08684 Cytochrome P450 3A4 80.32% 91.19%

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.
Euphorbia kansui
Kandelia candel

Cross-Links

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PubChem 44575957
NPASS NPC25484
LOTUS LTS0073366
wikiData Q105126789