PlantaeDB Logo
Login Sign-up

Ukrain cation

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 3091479a-c99d-4ef9-85af-1001df150b1c
Taxonomy Alkaloids and derivatives > Benzophenanthridine alkaloids > Hexahydrobenzophenanthridine alkaloids
IUPAC Name (1S,12S,13R)-24-[2-[bis[2-[(1S,12S,13R)-12-hydroxy-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-24-yl]ethylamino]phosphinothioylamino]ethyl]-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol
SMILES (Canonical) C[N+]1(CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)C1C7C2=CC3=C(C=C2CC1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)C2C1C1=CC3=C(C=C1CC2O)OCO3)C
SMILES (Isomeric) C[N+]1(CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)[C@@H]1[C@H]7C2=CC3=C(C=C2C[C@@H]1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)[C@@H]2[C@H]1C1=CC3=C(C=C1C[C@@H]2O)OCO3)C
InChI InChI=1S/C66H72N6O15PS/c1-70(25-43-37(4-7-49-64(43)85-31-76-49)58-46(73)16-34-19-52-55(82-28-79-52)22-40(34)61(58)70)13-10-67-88(89,68-11-14-71(2)26-44-38(5-8-50-65(44)86-32-77-50)59-47(74)17-35-20-53-56(83-29-80-53)23-41(35)62(59)71)69-12-15-72(3)27-45-39(6-9-51-66(45)87-33-78-51)60-48(75)18-36-21-54-57(84-30-81-54)24-42(36)63(60)72/h4-9,19-24,46-48,58-63,73-75H,10-18,25-33H2,1-3H3,(H3,67,68,69,89)/q+3/t46-,47-,48-,58-,59-,60-,61+,62+,63+,70?,71?,72?,88?/m0/s1
InChI Key DZWOYVBKCHRHGV-OZLOOOLJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C66H72N6O15PS+3
Molecular Weight 1252.30 g/mol
Exact Mass 1251.45139878 g/mol
Topological Polar Surface Area (TPSA) 240.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 6.56
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 12

Synonyms

Top
UNII-53F09PQ5P5
53F09PQ5P5
732958-87-1
Chelidoninium, 5,5',5''-(phosphinothioylidynetris(imino-2,1-ethanediyl))tris(5-methyl-
(1,3)Benzodioxolo(5,6-c)-1,3-dioxolo(4,5-i)phenanthridinium, 13,13',13''-(phosphinothioylidynetris(imino-2,1-ethanediyl))tris(5b,6,7,12b,13,14-hexahydro-6-hydroxy-13-methyl-, (5br,5'br,5''br,6S,6's,6''s,12bs,12'bs,12''bs)-
DTXSID70223527
Q27261106

2D Structure

Top
2D Structure of Ukrain cation

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5725 57.25%
Caco-2 - 0.8534 85.34%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Lysosomes 0.5486 54.86%
OATP2B1 inhibitior - 0.7135 71.35%
OATP1B1 inhibitior + 0.8907 89.07%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9071 90.71%
P-glycoprotein inhibitior + 0.7582 75.82%
P-glycoprotein substrate + 0.5959 59.59%
CYP3A4 substrate + 0.6055 60.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7017 70.17%
CYP3A4 inhibition - 0.6813 68.13%
CYP2C9 inhibition - 0.7280 72.80%
CYP2C19 inhibition - 0.6661 66.61%
CYP2D6 inhibition - 0.8155 81.55%
CYP1A2 inhibition - 0.7161 71.61%
CYP2C8 inhibition + 0.5068 50.68%
CYP inhibitory promiscuity - 0.8458 84.58%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5502 55.02%
Eye corrosion - 0.9787 97.87%
Eye irritation - 0.8992 89.92%
Skin irritation - 0.7551 75.51%
Skin corrosion - 0.9157 91.57%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7810 78.10%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8248 82.48%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.6278 62.78%
Acute Oral Toxicity (c) III 0.5546 55.46%
Estrogen receptor binding + 0.7902 79.02%
Androgen receptor binding + 0.7819 78.19%
Thyroid receptor binding + 0.5767 57.67%
Glucocorticoid receptor binding + 0.6672 66.72%
Aromatase binding + 0.6793 67.93%
PPAR gamma + 0.7348 73.48%
Honey bee toxicity - 0.7005 70.05%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9092 90.92%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.06% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.31% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.19% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.95% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.69% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 90.36% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.58% 96.77%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 89.04% 81.29%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.43% 86.33%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 86.65% 80.96%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.46% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.23% 95.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.62% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.71% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 81.54% 83.82%
CHEMBL5028 O14672 ADAM10 81.14% 97.50%

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.
Chelidonium majus

Cross-Links

Top
PubChem 160028
LOTUS LTS0218173
wikiData Q105308500