PlantaeDB Logo
Login Sign-up

9-[5-(Dimethylamino)-6-methyloxan-2-yl]-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

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 8b9c8de0-1ed3-4fc9-8507-bdd3d303cbd8
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name 9-[5-(dimethylamino)-6-methyloxan-2-yl]-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H29NO7/c1-12-16(28(3)4)7-8-19(35-12)14-5-6-15-21(24(14)31)26(33)22-17(29)9-13-10-27(2,34)11-18(30)20(13)23(22)25(15)32/h5-6,9,12,16,19,29,31,34H,7-8,10-11H2,1-4H3
InChI Key VIDCXRXOWFCBBI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C27H29NO7
Molecular Weight 479.50 g/mol
Exact Mass 479.19440226 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.92
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 9-[5-(Dimethylamino)-6-methyloxan-2-yl]-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9354 93.54%
Caco-2 - 0.6427 64.27%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5794 57.94%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.8786 87.86%
OATP1B3 inhibitior + 0.9505 95.05%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.6757 67.57%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.6712 67.12%
CYP3A4 substrate + 0.7079 70.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6971 69.71%
CYP3A4 inhibition - 0.6784 67.84%
CYP2C9 inhibition - 0.8485 84.85%
CYP2C19 inhibition - 0.8202 82.02%
CYP2D6 inhibition - 0.7756 77.56%
CYP1A2 inhibition + 0.5174 51.74%
CYP2C8 inhibition - 0.7090 70.90%
CYP inhibitory promiscuity - 0.8916 89.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6375 63.75%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9112 91.12%
Skin irritation - 0.7857 78.57%
Skin corrosion - 0.9141 91.41%
Ames mutagenesis + 0.5930 59.30%
Human Ether-a-go-go-Related Gene inhibition + 0.6843 68.43%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.6086 60.86%
skin sensitisation - 0.8748 87.48%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6182 61.82%
Acute Oral Toxicity (c) III 0.5216 52.16%
Estrogen receptor binding + 0.7601 76.01%
Androgen receptor binding + 0.6462 64.62%
Thyroid receptor binding - 0.5274 52.74%
Glucocorticoid receptor binding + 0.8511 85.11%
Aromatase binding + 0.6884 68.84%
PPAR gamma + 0.6607 66.07%
Honey bee toxicity - 0.8056 80.56%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9052 90.52%

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 99.72% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.61% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.94% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.68% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.73% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.04% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.05% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.81% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.22% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.89% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.91% 99.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.65% 85.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.75% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.48% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.44% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.25% 86.33%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.34% 96.67%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.73% 97.33%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 83.11% 81.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.98% 93.99%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.61% 95.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.09% 90.71%
CHEMBL217 P14416 Dopamine D2 receptor 81.60% 95.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.40% 92.88%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.29% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.50% 99.15%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.27% 95.89%

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 162844185
LOTUS LTS0002055
wikiData Q104199434