PlantaeDB Logo
Login Sign-up

9-acetyl-6,9,11-trihydroxy-7-[[5-hydroxy-2-(2-hydroxypropyl)-4,10-dimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[3,4-d][1,3,6]dioxazocin-8-yl]oxy]-4-methoxy-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 82c5b2ce-7b3d-4ceb-a247-a1b31dceede8
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name 9-acetyl-6,9,11-trihydroxy-7-[[5-hydroxy-2-(2-hydroxypropyl)-4,10-dimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[3,4-d][1,3,6]dioxazocin-8-yl]oxy]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H41NO13/c1-13(36)9-22-46-15(3)33(42)35-19-10-23(45-14(2)32(19)48-22)47-21-12-34(43,16(4)37)11-18-25(21)31(41)27-26(29(18)39)28(38)17-7-6-8-20(44-5)24(17)30(27)40/h6-8,13-15,19,21-23,32-33,35-36,39,41-43H,9-12H2,1-5H3
InChI Key IYMKZHJAGBHDOV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H41NO13
Molecular Weight 671.70 g/mol
Exact Mass 671.25779036 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 1.52
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

Top
131443-34-0
9-acetyl-6,9,11-trihydroxy-7-[[5-hydroxy-2-(2-hydroxypropyl)-4,10-dimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[3,4-d][1,3,6]dioxazocin-8-yl]oxy]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SCHEMBL2156826
DTXSID60927204
5,12-Naphthacenedione, 8-acetyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-((octahydro-5-hydroxy-2-(2-hydroxypropyl)-4,10-dimethylpyrano(3,4-d)-1,3,6-dioxazocin-8-yl)oxy)-
8-Acetyl-6,8,11-trihydroxy-10-{[5-hydroxy-2-(2-hydroxypropyl)-4,10-dimethyloctahydro-2H-pyrano[3,4-d][1,3,6]dioxazocin-8-yl]oxy}-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione

2D Structure

Top
2D Structure of 9-acetyl-6,9,11-trihydroxy-7-[[5-hydroxy-2-(2-hydroxypropyl)-4,10-dimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[3,4-d][1,3,6]dioxazocin-8-yl]oxy]-4-methoxy-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 + 0.8399 83.99%
Caco-2 - 0.8669 86.69%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.3939 39.39%
OATP2B1 inhibitior - 0.5855 58.55%
OATP1B1 inhibitior + 0.8711 87.11%
OATP1B3 inhibitior + 0.9200 92.00%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8614 86.14%
P-glycoprotein inhibitior + 0.6854 68.54%
P-glycoprotein substrate + 0.9092 90.92%
CYP3A4 substrate + 0.7088 70.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8387 83.87%
CYP3A4 inhibition - 0.9105 91.05%
CYP2C9 inhibition - 0.8870 88.70%
CYP2C19 inhibition - 0.9263 92.63%
CYP2D6 inhibition - 0.9393 93.93%
CYP1A2 inhibition - 0.7096 70.96%
CYP2C8 inhibition - 0.6591 65.91%
CYP inhibitory promiscuity - 0.8541 85.41%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5572 55.72%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9303 93.03%
Skin irritation - 0.7918 79.18%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis + 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8838 88.38%
Respiratory toxicity + 0.9333 93.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5465 54.65%
Acute Oral Toxicity (c) III 0.3504 35.04%
Estrogen receptor binding + 0.8478 84.78%
Androgen receptor binding + 0.8377 83.77%
Thyroid receptor binding - 0.5165 51.65%
Glucocorticoid receptor binding + 0.8077 80.77%
Aromatase binding + 0.7260 72.60%
PPAR gamma + 0.7902 79.02%
Honey bee toxicity - 0.6317 63.17%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8303 83.03%

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 99.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.57% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.29% 89.00%
CHEMBL2581 P07339 Cathepsin D 98.25% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.19% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.50% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.38% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.53% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.47% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.74% 92.88%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.34% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.01% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.67% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.45% 96.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.08% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.40% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.77% 94.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.05% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 84.75% 91.19%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.42% 83.10%
CHEMBL2535 P11166 Glucose transporter 83.94% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.87% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.32% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.96% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.78% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.25% 96.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.37% 96.67%

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 131380
LOTUS LTS0160401
wikiData Q82901830