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Colchiritchine

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 cb8eb116-d1b3-430a-b431-f0161a2b9e19
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives
IUPAC Name (13R)-3,17-dimethoxy-5,7-dioxa-21-azapentacyclo[11.5.3.01,14.02,10.04,8]henicosa-2,4(8),9,14,17-pentaen-16-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H21NO5/c1-23-16-9-20-5-6-21-13(12(20)8-14(16)22)4-3-11-7-15-18(26-10-25-15)19(24-2)17(11)20/h7-9,13,21H,3-6,10H2,1-2H3/t13-,20?/m1/s1
InChI Key YLHDKFREPSJUDV-CRIUFTBBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H21NO5
Molecular Weight 355.40 g/mol
Exact Mass 355.14197277 g/mol
Topological Polar Surface Area (TPSA) 66.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.01
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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111509-14-9
(+)-Colchiritchine
DTXSID80912192
B-Homomorphinan-7-one, 5,6,8,14-tetradehydro-4,6-dimethoxy-2,3-(methylenebis(oxy))-
(5R)-2,12-Dimethoxy-6,7-dihydro-10H-5,12b-(epiminoethano)benzo[3',4']cyclohepta[1',2':4,5]benzo[1,2-d][1,3]dioxol-3(5H)-one
2,12-Dimethoxy-6,7-dihydro-10H-5,12b-(epiminoethano)benzo[3',4']cyclohepta[1',2':4,5]benzo[1,2-d][1,3]dioxol-3(5H)-one
5,12b-(Iminoethano)-12bH-benzo(3,4)cyclohepta(1,2-f)(1,3)benzodioxol-3(5H)-one, 6,7-dihydro-2,12-dimethoxy-, (5R,12aS)-

2D Structure

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2D Structure of Colchiritchine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9910 99.10%
Caco-2 + 0.7069 70.69%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.4963 49.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9194 91.94%
OATP1B3 inhibitior + 0.9484 94.84%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.7262 72.62%
P-glycoprotein inhibitior - 0.5870 58.70%
P-glycoprotein substrate - 0.6081 60.81%
CYP3A4 substrate + 0.6224 62.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7539 75.39%
CYP3A4 inhibition + 0.7047 70.47%
CYP2C9 inhibition - 0.7244 72.44%
CYP2C19 inhibition - 0.7047 70.47%
CYP2D6 inhibition - 0.6487 64.87%
CYP1A2 inhibition - 0.5175 51.75%
CYP2C8 inhibition - 0.5588 55.88%
CYP inhibitory promiscuity + 0.5744 57.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5691 56.91%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9546 95.46%
Skin irritation - 0.7337 73.37%
Skin corrosion - 0.9286 92.86%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3894 38.94%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.7483 74.83%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6600 66.00%
Acute Oral Toxicity (c) III 0.4809 48.09%
Estrogen receptor binding + 0.8370 83.70%
Androgen receptor binding + 0.6580 65.80%
Thyroid receptor binding + 0.7071 70.71%
Glucocorticoid receptor binding + 0.8581 85.81%
Aromatase binding + 0.5416 54.16%
PPAR gamma + 0.7121 71.21%
Honey bee toxicity - 0.7340 73.40%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8711 87.11%

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 99.75% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.63% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.42% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.64% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.92% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.60% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.80% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.41% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.43% 94.80%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.26% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.06% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.53% 92.62%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 88.22% 80.96%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.04% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.93% 86.33%
CHEMBL2581 P07339 Cathepsin D 87.08% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.97% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.92% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.12% 99.23%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.66% 99.18%
CHEMBL2535 P11166 Glucose transporter 85.14% 98.75%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 83.39% 82.67%
CHEMBL4072 P07858 Cathepsin B 82.88% 93.67%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 82.39% 95.55%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.23% 89.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.19% 90.24%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 81.35% 82.50%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 81.07% 100.00%

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.
Colchicum ritchiei

Cross-Links

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PubChem 5491721
LOTUS LTS0255473
wikiData Q82882478