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KadoblongifolinB

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 cf3f97d6-a933-48ff-a9e5-c62082aa940b
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (9S,10S)-5,10-dihydroxy-3,4,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H24O8/c1-10-6-11-7-13(23)17(26-3)19(27-4)15(11)16-12(21(24)22(10,2)25)8-14-18(20(16)28-5)30-9-29-14/h7-8,10,23,25H,6,9H2,1-5H3/t10-,22-/m0/s1
InChI Key IXNUVJXELYIQPE-MGUXCZDKSA-N
Popularity 2 references 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) 104.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.94
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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KadoblongifolinB
Kadoblongifolin B

2D Structure

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2D Structure of KadoblongifolinB

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9752 97.52%
Caco-2 + 0.7922 79.22%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6626 66.26%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8953 89.53%
OATP1B3 inhibitior + 0.9075 90.75%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8296 82.96%
P-glycoprotein inhibitior - 0.6094 60.94%
P-glycoprotein substrate - 0.8000 80.00%
CYP3A4 substrate + 0.6339 63.39%
CYP2C9 substrate - 0.5953 59.53%
CYP2D6 substrate - 0.7465 74.65%
CYP3A4 inhibition + 0.6657 66.57%
CYP2C9 inhibition + 0.5647 56.47%
CYP2C19 inhibition - 0.5516 55.16%
CYP2D6 inhibition - 0.7725 77.25%
CYP1A2 inhibition - 0.6779 67.79%
CYP2C8 inhibition - 0.6707 67.07%
CYP inhibitory promiscuity + 0.5429 54.29%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4615 46.15%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.8091 80.91%
Skin irritation - 0.7675 76.75%
Skin corrosion - 0.9481 94.81%
Ames mutagenesis - 0.5882 58.82%
Human Ether-a-go-go-Related Gene inhibition - 0.3974 39.74%
Micronuclear + 0.5574 55.74%
Hepatotoxicity + 0.5300 53.00%
skin sensitisation - 0.8382 83.82%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.6858 68.58%
Acute Oral Toxicity (c) III 0.5555 55.55%
Estrogen receptor binding + 0.8736 87.36%
Androgen receptor binding - 0.6645 66.45%
Thyroid receptor binding + 0.7037 70.37%
Glucocorticoid receptor binding + 0.7582 75.82%
Aromatase binding + 0.5584 55.84%
PPAR gamma + 0.8412 84.12%
Honey bee toxicity - 0.7644 76.44%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9885 98.85%

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 99.61% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.52% 96.77%
CHEMBL261 P00915 Carbonic anhydrase I 96.98% 96.76%
CHEMBL2581 P07339 Cathepsin D 94.63% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.90% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.56% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.45% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.14% 86.33%
CHEMBL217 P14416 Dopamine D2 receptor 90.27% 95.62%
CHEMBL1951 P21397 Monoamine oxidase A 90.25% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.62% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.53% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.28% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.19% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.88% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.75% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.52% 94.00%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 85.22% 82.67%
CHEMBL4208 P20618 Proteasome component C5 84.34% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.09% 95.89%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.41% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.99% 92.62%
CHEMBL2535 P11166 Glucose transporter 82.66% 98.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.62% 93.99%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.49% 94.80%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.48% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.96% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 81.34% 91.19%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.04% 82.38%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.92% 99.15%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.75% 91.79%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 80.55% 80.96%

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.
Kadsura oblongifolia

Cross-Links

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PubChem 145709462
LOTUS LTS0247176
wikiData Q105122299