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Oxocalycinine

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 8da45421-0d4a-47fa-8143-3b6d58f225a0
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name 18-hydroxy-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H11NO5/c1-22-9-5-10-14(11(20)6-9)15-13-8(2-3-19-16(13)17(10)21)4-12-18(15)24-7-23-12/h2-6,20H,7H2,1H3
InChI Key COUOXHXNZGNBKD-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C18H11NO5
Molecular Weight 321.30 g/mol
Exact Mass 321.06372245 g/mol
Topological Polar Surface Area (TPSA) 77.90 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.89
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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CHEMBL441882

2D Structure

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2D Structure of Oxocalycinine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9872 98.72%
Caco-2 + 0.7148 71.48%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6542 65.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9360 93.60%
OATP1B3 inhibitior + 0.9588 95.88%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.4693 46.93%
P-glycoprotein inhibitior - 0.5988 59.88%
P-glycoprotein substrate - 0.8725 87.25%
CYP3A4 substrate + 0.5639 56.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7838 78.38%
CYP3A4 inhibition + 0.8173 81.73%
CYP2C9 inhibition - 0.7082 70.82%
CYP2C19 inhibition + 0.5493 54.93%
CYP2D6 inhibition - 0.6202 62.02%
CYP1A2 inhibition + 0.8559 85.59%
CYP2C8 inhibition + 0.5703 57.03%
CYP inhibitory promiscuity + 0.7317 73.17%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5237 52.37%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.6378 63.78%
Skin irritation - 0.7919 79.19%
Skin corrosion - 0.9671 96.71%
Ames mutagenesis + 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.7874 78.74%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8173 81.73%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.6921 69.21%
Acute Oral Toxicity (c) III 0.6774 67.74%
Estrogen receptor binding + 0.8615 86.15%
Androgen receptor binding + 0.5355 53.55%
Thyroid receptor binding + 0.7878 78.78%
Glucocorticoid receptor binding + 0.9182 91.82%
Aromatase binding + 0.7764 77.64%
PPAR gamma + 0.8238 82.38%
Honey bee toxicity - 0.8540 85.40%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity - 0.6256 62.56%

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
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.66% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.92% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.89% 96.77%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.40% 99.15%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.10% 93.10%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.30% 85.14%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 93.95% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.39% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.19% 89.00%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 92.40% 82.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.13% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.87% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 91.42% 91.49%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 91.24% 92.68%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 90.69% 96.67%
CHEMBL2581 P07339 Cathepsin D 89.94% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 88.19% 94.73%
CHEMBL4208 P20618 Proteasome component C5 87.93% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.36% 95.56%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.86% 94.42%
CHEMBL1929 P47989 Xanthine dehydrogenase 85.30% 96.12%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.68% 96.00%
CHEMBL2535 P11166 Glucose transporter 84.50% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.91% 92.62%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 83.80% 96.69%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.43% 99.17%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.06% 95.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.74% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.69% 96.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.50% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.41% 94.75%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.32% 94.80%

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.
Fissistigma oldhamii

Cross-Links

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PubChem 135540944
LOTUS LTS0139426
wikiData Q104967307