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L-digitoxosyl-phenanthroviridin

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 8ef6cdfd-ed4d-4f87-b016-eab6bb5c4df1
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives
IUPAC Name 8-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-3-methylbenzo[b]phenanthridine-7,12-dione
SMILES (Canonical) CC1C(C(CC(O1)OC2=CC=CC3=C2C(=O)C4=NC=C5C=C(C=C(C5=C4C3=O)O)C)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@@H](C[C@@H](O1)OC2=CC=CC3=C2C(=O)C4=NC=C5C=C(C=C(C5=C4C3=O)O)C)O)O
InChI InChI=1S/C24H21NO7/c1-10-6-12-9-25-21-20(18(12)14(26)7-10)23(29)13-4-3-5-16(19(13)24(21)30)32-17-8-15(27)22(28)11(2)31-17/h3-7,9,11,15,17,22,26-28H,8H2,1-2H3/t11-,15+,17-,22-/m0/s1
InChI Key RHJZSFGUTPCBSW-GAUMXTCASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H21NO7
Molecular Weight 435.40 g/mol
Exact Mass 435.13180201 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.26
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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CHEMBL3594360

2D Structure

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2D Structure of L-digitoxosyl-phenanthroviridin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8110 81.10%
Caco-2 - 0.7691 76.91%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4963 49.63%
OATP2B1 inhibitior - 0.8564 85.64%
OATP1B1 inhibitior + 0.9212 92.12%
OATP1B3 inhibitior + 0.9326 93.26%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8925 89.25%
P-glycoprotein inhibitior + 0.5711 57.11%
P-glycoprotein substrate - 0.5097 50.97%
CYP3A4 substrate + 0.6824 68.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8316 83.16%
CYP3A4 inhibition - 0.9538 95.38%
CYP2C9 inhibition - 0.9473 94.73%
CYP2C19 inhibition - 0.8808 88.08%
CYP2D6 inhibition - 0.9281 92.81%
CYP1A2 inhibition - 0.5692 56.92%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9678 96.78%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5860 58.60%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9205 92.05%
Skin irritation - 0.8301 83.01%
Skin corrosion - 0.9525 95.25%
Ames mutagenesis + 0.6063 60.63%
Human Ether-a-go-go-Related Gene inhibition - 0.5785 57.85%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8831 88.31%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6184 61.84%
Acute Oral Toxicity (c) III 0.6124 61.24%
Estrogen receptor binding + 0.7879 78.79%
Androgen receptor binding + 0.5650 56.50%
Thyroid receptor binding - 0.5069 50.69%
Glucocorticoid receptor binding + 0.7504 75.04%
Aromatase binding - 0.5126 51.26%
PPAR gamma + 0.6708 67.08%
Honey bee toxicity - 0.7869 78.69%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.4187 41.87%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.65% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.97% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.86% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.49% 99.23%
CHEMBL2581 P07339 Cathepsin D 96.24% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.32% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.30% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.15% 99.15%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 89.86% 96.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 89.86% 96.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.74% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.79% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.40% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.29% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.27% 90.71%
CHEMBL2535 P11166 Glucose transporter 88.02% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.76% 97.21%
CHEMBL3401 O75469 Pregnane X receptor 86.29% 94.73%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.51% 95.78%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.93% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.77% 95.89%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 84.68% 96.09%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.48% 93.65%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.00% 91.38%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.98% 97.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.29% 96.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.77% 94.75%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.71% 96.21%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.26% 96.39%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.88% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.85% 97.09%

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.
There are no matching plants.

Cross-Links

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PubChem 122182600
LOTUS LTS0261201
wikiData Q77574291