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KadoblongifolinC

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 27948b3f-00b6-450c-898e-6e02053ad5d2
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 10-hydroxy-3,4,5,19-tetramethoxy-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/C23H26O8/c1-11-7-12-8-14(26-3)18(27-4)20(28-5)16(12)17-13(22(24)23(11,2)25)9-15-19(21(17)29-6)31-10-30-15/h8-9,11,25H,7,10H2,1-6H3
InChI Key HMWPHTSOEAYEEG-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H26O8
Molecular Weight 430.40 g/mol
Exact Mass 430.16276778 g/mol
Topological Polar Surface Area (TPSA) 92.70 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.24
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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KadoblongifolinC
Kadoblongifolin C

2D Structure

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2D Structure of KadoblongifolinC

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9909 99.09%
Caco-2 + 0.8937 89.37%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6652 66.52%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9152 91.52%
OATP1B3 inhibitior + 0.9272 92.72%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8780 87.80%
P-glycoprotein inhibitior - 0.4557 45.57%
P-glycoprotein substrate - 0.7574 75.74%
CYP3A4 substrate + 0.6471 64.71%
CYP2C9 substrate - 0.5905 59.05%
CYP2D6 substrate - 0.7427 74.27%
CYP3A4 inhibition + 0.8027 80.27%
CYP2C9 inhibition + 0.5905 59.05%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.7982 79.82%
CYP1A2 inhibition - 0.7355 73.55%
CYP2C8 inhibition - 0.5917 59.17%
CYP inhibitory promiscuity - 0.6340 63.40%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4536 45.36%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.8227 82.27%
Skin irritation - 0.7717 77.17%
Skin corrosion - 0.9561 95.61%
Ames mutagenesis - 0.5654 56.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4809 48.09%
Micronuclear + 0.5674 56.74%
Hepatotoxicity - 0.5301 53.01%
skin sensitisation - 0.7869 78.69%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.6098 60.98%
Acute Oral Toxicity (c) III 0.5449 54.49%
Estrogen receptor binding + 0.9113 91.13%
Androgen receptor binding - 0.6973 69.73%
Thyroid receptor binding + 0.7760 77.60%
Glucocorticoid receptor binding + 0.8210 82.10%
Aromatase binding + 0.5872 58.72%
PPAR gamma + 0.8494 84.94%
Honey bee toxicity - 0.7374 73.74%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5951 59.51%
Fish aquatic toxicity + 0.9871 98.71%

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 98.39% 91.11%
CHEMBL261 P00915 Carbonic anhydrase I 98.37% 96.76%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.43% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.46% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.19% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.80% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.38% 98.95%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 89.83% 96.86%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.45% 85.14%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 88.50% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.36% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.75% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.72% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.54% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.30% 89.50%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 85.84% 82.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.02% 95.89%
CHEMBL2535 P11166 Glucose transporter 84.97% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.94% 97.09%
CHEMBL217 P14416 Dopamine D2 receptor 84.79% 95.62%
CHEMBL4208 P20618 Proteasome component C5 83.97% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.42% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.91% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.67% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.57% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.17% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.93% 82.38%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.51% 96.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.70% 94.80%
CHEMBL340 P08684 Cytochrome P450 3A4 80.50% 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.
Kadsura oblongifolia

Cross-Links

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PubChem 138112236
LOTUS LTS0203218
wikiData Q105030719