PlantaeDB Logo
Login Sign-up

Cancentrine

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

Top
Internal ID d75d03ed-52df-4d6f-bd83-e39d83764736
Taxonomy Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
IUPAC Name (1'R,2'S,3R,5'S,13'S)-14-hydroxy-8',10,15-trimethoxy-14'-methylspiro[12-oxa-4-azapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),7(20),8,10,13(18),14,16-heptaene-3,4'-6-oxa-14-azapentacyclo[9.5.1.01,5.02,13.07,17]heptadeca-7,9,11(17)-triene]-2-one
SMILES (Canonical) CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C6(C4)C(=O)C7=C8N6CCC9=C8C(=C(C=C9)OC)OC1=C7C=CC(=C1O)OC
SMILES (Isomeric) CN1CC[C@@]23[C@H]4[C@@H]1CC5=C2C(=C(C=C5)OC)O[C@@H]3[C@]6(C4)C(=O)C7=C8N6CCC9=C8C(=C(C=C9)OC)OC1=C7C=CC(=C1O)OC
InChI InChI=1S/C36H34N2O7/c1-37-14-12-35-20-16-36(34(35)45-32-24(43-4)9-6-18(27(32)35)15-21(20)37)33(40)26-19-7-10-22(41-2)29(39)30(19)44-31-23(42-3)8-5-17-11-13-38(36)28(26)25(17)31/h5-10,20-21,34,39H,11-16H2,1-4H3/t20-,21+,34+,35-,36+/m1/s1
InChI Key XWPPHGONALRWBY-SMUAMFJKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H34N2O7
Molecular Weight 606.70 g/mol
Exact Mass 606.23660143 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.55
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

Top
C09370
CHEBI:3346
29477-90-5
Q27106037
(1'R,2'S,3R,5'S,13'S)-14-hydroxy-8',10,15-trimethoxy-14'-methylspiro[12-oxa-4-azapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),7(20),8,10,13(18),14,16-heptaene-3,4'-6-oxa-14-azapentacyclo[9.5.1.01,5.02,13.07,17]heptadeca-7,9,11(17)-triene]-2-one

2D Structure

Top
2D Structure of Cancentrine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9122 91.22%
Caco-2 - 0.6538 65.38%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6391 63.91%
OATP2B1 inhibitior - 0.5708 57.08%
OATP1B1 inhibitior + 0.8627 86.27%
OATP1B3 inhibitior + 0.9355 93.55%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9885 98.85%
P-glycoprotein inhibitior + 0.9064 90.64%
P-glycoprotein substrate + 0.7811 78.11%
CYP3A4 substrate + 0.7617 76.17%
CYP2C9 substrate - 0.7898 78.98%
CYP2D6 substrate - 0.6574 65.74%
CYP3A4 inhibition - 0.8975 89.75%
CYP2C9 inhibition - 0.9289 92.89%
CYP2C19 inhibition - 0.9208 92.08%
CYP2D6 inhibition - 0.7838 78.38%
CYP1A2 inhibition - 0.8897 88.97%
CYP2C8 inhibition + 0.4444 44.44%
CYP inhibitory promiscuity - 0.9041 90.41%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5187 51.87%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9402 94.02%
Skin irritation - 0.7753 77.53%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3598 35.98%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.7708 77.08%
skin sensitisation - 0.8422 84.22%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8531 85.31%
Acute Oral Toxicity (c) III 0.5583 55.83%
Estrogen receptor binding + 0.8449 84.49%
Androgen receptor binding + 0.6895 68.95%
Thyroid receptor binding + 0.6416 64.16%
Glucocorticoid receptor binding + 0.8682 86.82%
Aromatase binding + 0.6576 65.76%
PPAR gamma + 0.7051 70.51%
Honey bee toxicity - 0.7117 71.17%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9716 97.16%

Targets

Top

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.51% 96.09%
CHEMBL217 P14416 Dopamine D2 receptor 96.93% 95.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.63% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.41% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.63% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.76% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.64% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.40% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.04% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.89% 95.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.79% 99.23%
CHEMBL2581 P07339 Cathepsin D 90.40% 98.95%
CHEMBL4208 P20618 Proteasome component C5 90.37% 90.00%
CHEMBL2056 P21728 Dopamine D1 receptor 88.82% 91.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.34% 82.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.62% 91.03%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 84.24% 90.95%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 84.13% 98.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.96% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.73% 85.14%
CHEMBL5555 O00767 Acyl-CoA desaturase 83.62% 97.50%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.60% 95.78%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.02% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.99% 94.45%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.97% 97.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.82% 100.00%
CHEMBL234 P35462 Dopamine D3 receptor 82.75% 90.48%
CHEMBL1951 P21397 Monoamine oxidase A 81.11% 91.49%
CHEMBL340 P08684 Cytochrome P450 3A4 80.94% 91.19%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.89% 92.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.29% 90.71%

Plants that contains it

Top
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.
Dicentra canadensis

Cross-Links

Top
PubChem 5462434
LOTUS LTS0065229
wikiData Q27106037