PlantaeDB Logo
Login Sign-up

CID 139587323

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 90f98f56-b15a-4893-a570-768a49f7f703
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (9R)-7-[(4S)-4-(dimethylamino)-5-[(4S)-4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H51NO14/c1-7-40(49)16-27(32-22(39(40)48)13-21-33(36(32)47)35(46)31-20(34(21)45)9-8-10-25(31)43)53-29-14-23(41(5)6)37(18(3)51-29)55-30-15-26(44)38(19(4)52-30)54-28-12-11-24(42)17(2)50-28/h8-10,13,17-19,23,26-30,37-39,43-44,47-49H,7,11-12,14-16H2,1-6H3/t17?,18?,19?,23-,26-,27?,28?,29?,30?,37?,38?,39?,40+/m0/s1
InChI Key OQDCVONZQOVIMP-SRINCSFOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H51NO14
Molecular Weight 769.80 g/mol
Exact Mass 769.33095530 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.93
H-Bond Acceptor 15
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of CID 139587323

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7050 70.50%
Caco-2 - 0.8708 87.08%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4805 48.05%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8646 86.46%
OATP1B3 inhibitior + 0.9281 92.81%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.8661 86.61%
P-glycoprotein inhibitior + 0.7408 74.08%
P-glycoprotein substrate + 0.8183 81.83%
CYP3A4 substrate + 0.7332 73.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8190 81.90%
CYP3A4 inhibition - 0.7962 79.62%
CYP2C9 inhibition - 0.8671 86.71%
CYP2C19 inhibition - 0.8621 86.21%
CYP2D6 inhibition - 0.8731 87.31%
CYP1A2 inhibition - 0.6616 66.16%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9383 93.83%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5901 59.01%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9112 91.12%
Skin irritation - 0.7950 79.50%
Skin corrosion - 0.9339 93.39%
Ames mutagenesis + 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4528 45.28%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.8875 88.75%
skin sensitisation - 0.8955 89.55%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8681 86.81%
Acute Oral Toxicity (c) II 0.6286 62.86%
Estrogen receptor binding + 0.8864 88.64%
Androgen receptor binding + 0.8120 81.20%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.8639 86.39%
Aromatase binding + 0.8272 82.72%
PPAR gamma + 0.8008 80.08%
Honey bee toxicity - 0.7213 72.13%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9007 90.07%

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 99.58% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.43% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.35% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.97% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.72% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.59% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.30% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.03% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.59% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.02% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.55% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.02% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.24% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.51% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.86% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.74% 83.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.31% 85.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.39% 94.00%
CHEMBL4208 P20618 Proteasome component C5 85.46% 90.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.95% 96.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.39% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.89% 90.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.89% 97.33%
CHEMBL1951 P21397 Monoamine oxidase A 82.51% 91.49%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.18% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 81.90% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.59% 99.15%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.29% 96.00%

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.
There are no matching plants.

Cross-Links

Top
PubChem 139587323
LOTUS LTS0228110
wikiData Q77563244