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Kasanosin A

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 65b1da32-7c6f-4ea1-99da-94112a288bb1
Taxonomy Organoheterocyclic compounds > Azaphilones
IUPAC Name [(6S,7S)-7-hydroxy-3-[(E)-3-hydroxyprop-1-enyl]-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-6-yl] 2-hydroxy-4-methoxy-6-methylbenzoate
SMILES (Canonical) CC1=CC(=CC(=C1C(=O)OC2CC3=C(COC(=C3)C=CCO)C(=O)C2(C)O)O)OC
SMILES (Isomeric) CC1=CC(=CC(=C1C(=O)O[C@H]2CC3=C(COC(=C3)/C=C/CO)C(=O)[C@@]2(C)O)O)OC
InChI InChI=1S/C22H24O8/c1-12-7-15(28-3)10-17(24)19(12)21(26)30-18-9-13-8-14(5-4-6-23)29-11-16(13)20(25)22(18,2)27/h4-5,7-8,10,18,23-24,27H,6,9,11H2,1-3H3/b5-4+/t18-,22-/m0/s1
InChI Key BZFOKKQJMFIXDI-NQQCORKOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C22H24O8
Molecular Weight 416.40 g/mol
Exact Mass 416.14711772 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.72
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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((6S,7S)-7-hydroxy-3-((E)-3-hydroxyprop-1-enyl)-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-6-yl) 2-hydroxy-4-methoxy-6-methylbenzoate
[(6S,7S)-7-hydroxy-3-[(E)-3-hydroxyprop-1-enyl]-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-6-yl] 2-hydroxy-4-methoxy-6-methylbenzoate
RefChem:151005
1034627-25-2
CHEMBL458178
CHEBI:226950
BDBM50251277

2D Structure

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2D Structure of Kasanosin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9429 94.29%
Caco-2 - 0.5710 57.10%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7063 70.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8636 86.36%
OATP1B3 inhibitior + 0.8960 89.60%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8689 86.89%
P-glycoprotein inhibitior - 0.4591 45.91%
P-glycoprotein substrate - 0.5852 58.52%
CYP3A4 substrate + 0.6520 65.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8592 85.92%
CYP3A4 inhibition - 0.7855 78.55%
CYP2C9 inhibition - 0.7692 76.92%
CYP2C19 inhibition - 0.6517 65.17%
CYP2D6 inhibition - 0.9019 90.19%
CYP1A2 inhibition + 0.5091 50.91%
CYP2C8 inhibition + 0.6064 60.64%
CYP inhibitory promiscuity - 0.7086 70.86%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6446 64.46%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.8919 89.19%
Skin irritation - 0.7545 75.45%
Skin corrosion - 0.9495 94.95%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4026 40.26%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.8392 83.92%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6710 67.10%
Acute Oral Toxicity (c) III 0.5028 50.28%
Estrogen receptor binding + 0.8499 84.99%
Androgen receptor binding + 0.5786 57.86%
Thyroid receptor binding + 0.6191 61.91%
Glucocorticoid receptor binding + 0.8550 85.50%
Aromatase binding + 0.6126 61.26%
PPAR gamma + 0.7908 79.08%
Honey bee toxicity - 0.7889 78.89%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9706 97.06%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.50% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.93% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.65% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.58% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.36% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.22% 85.14%
CHEMBL4208 P20618 Proteasome component C5 92.08% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.90% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.82% 91.07%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.16% 99.15%
CHEMBL340 P08684 Cytochrome P450 3A4 88.19% 91.19%
CHEMBL2581 P07339 Cathepsin D 88.15% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.67% 97.09%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.01% 97.53%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.86% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.81% 92.94%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.29% 91.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.64% 99.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.61% 93.99%
CHEMBL3401 O75469 Pregnane X receptor 84.09% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.07% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.82% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.75% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.66% 97.14%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.50% 82.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.18% 92.62%

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 44567553
LOTUS LTS0174115
wikiData Q104950439