PlantaeDB Logo
Login Sign-up

10-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

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 be985f14-b639-4686-ae8b-f408a04e9d9c
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name 10-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H53NO15/c1-7-40(50)13-12-19-28(34(47)32-31(33(19)46)35(48)29-22(43)8-9-23(44)30(29)36(32)49)39(40)56-26-14-20(41(5)6)37(17(3)52-26)55-27-15-24(45)38(18(4)53-27)54-25-11-10-21(42)16(2)51-25/h8-9,16-18,20-21,24-27,37-39,42-47,50H,7,10-15H2,1-6H3
InChI Key HLNBIKIAALFYJX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H53NO15
Molecular Weight 787.80 g/mol
Exact Mass 787.34151998 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.65
H-Bond Acceptor 16
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

Top
107826-16-4
10-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
DTXSID90910548
2-Ethyl-2,5,7,10,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-(5-hydroxy-6-methyloxan-2-yl)hexopyranosyl]-3-(dimethylamino)hexopyranoside
5,12-Naphthacenedione, 8-ethyl-7,8,9,10-tetrahydro-1,4,6,8,11-pentahydroxy-7-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2S-(2alpha,5beta,6beta))-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-

2D Structure

Top
2D Structure of 10-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8086 80.86%
Caco-2 - 0.8679 86.79%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4520 45.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8825 88.25%
OATP1B3 inhibitior + 0.9158 91.58%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.7690 76.90%
P-glycoprotein inhibitior + 0.7350 73.50%
P-glycoprotein substrate + 0.6815 68.15%
CYP3A4 substrate + 0.6968 69.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7920 79.20%
CYP3A4 inhibition - 0.7347 73.47%
CYP2C9 inhibition - 0.8581 85.81%
CYP2C19 inhibition - 0.8475 84.75%
CYP2D6 inhibition - 0.8381 83.81%
CYP1A2 inhibition - 0.6571 65.71%
CYP2C8 inhibition - 0.6459 64.59%
CYP inhibitory promiscuity - 0.8804 88.04%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5764 57.64%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9086 90.86%
Skin irritation - 0.7988 79.88%
Skin corrosion - 0.9378 93.78%
Ames mutagenesis + 0.7176 71.76%
Human Ether-a-go-go-Related Gene inhibition - 0.4160 41.60%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.6024 60.24%
skin sensitisation - 0.8962 89.62%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8615 86.15%
Acute Oral Toxicity (c) II 0.5125 51.25%
Estrogen receptor binding + 0.8452 84.52%
Androgen receptor binding + 0.7281 72.81%
Thyroid receptor binding - 0.5331 53.31%
Glucocorticoid receptor binding + 0.7719 77.19%
Aromatase binding + 0.7591 75.91%
PPAR gamma + 0.7884 78.84%
Honey bee toxicity - 0.7415 74.15%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9114 91.14%

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 99.74% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.37% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.92% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.58% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.44% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.62% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.18% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.41% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.37% 94.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.12% 85.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.26% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.14% 96.38%
CHEMBL4208 P20618 Proteasome component C5 85.23% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.57% 92.62%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.59% 95.64%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.57% 92.94%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.54% 96.37%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.50% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.72% 97.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.55% 96.21%

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 176072
LOTUS LTS0010855
wikiData Q82880432