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10-(3-(Dimethylamino)-4-hydroxy-3,5-dimethyloxan-2-yl)-11-hydroxy-5-methyl-2-(2-methyl-3-(3-methyloxiran-2-yl)oxiran-2-yl)naphtho(2,3-h)chromene-4,7,12-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

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Internal ID e9afc9d4-1f26-4a27-98c6-c225f65b8bfa
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 10-[3-(dimethylamino)-4-hydroxy-3,5-dimethyloxan-2-yl]-11-hydroxy-5-methyl-2-[2-methyl-3-(3-methyloxiran-2-yl)oxiran-2-yl]naphtho[2,3-h]chromene-4,7,12-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H35NO9/c1-13-10-18-23(28-21(13)19(35)11-20(42-28)33(5)31(43-33)27-15(3)41-27)26(38)22-16(24(18)36)8-9-17(25(22)37)30-32(4,34(6)7)29(39)14(2)12-40-30/h8-11,14-15,27,29-31,37,39H,12H2,1-7H3
InChI Key VAWJCVXSOVKIMR-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C33H35NO9
Molecular Weight 589.60 g/mol
Exact Mass 589.23118169 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.37
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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10-[3-(dimethylamino)-4-hydroxy-3,5-dimethyloxan-2-yl]-11-hydroxy-5-methyl-2-[2-methyl-3-(3-methyloxiran-2-yl)oxiran-2-yl]naphtho[2,3-h]chromene-4,7,12-trione
D-Glucitol, 2,3:4,5-dianhidro-1,6-dideoxy-5-C-(7,12-dihydro-11-hydroxy-5-methyl-4,7,12-trioxo-10-(2,3,6-trideoxy-3-(dimethylamino)-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-4H-antra(1,2-b)pyran-2-yl)-
D-Glucitol, 2,3:4,5-dianhydro-1,6-dideoxy-5-C-(7,12-dihydro-11-hydroxy-5-methyl-4,7,12-trioxo-10-(2,3,6-trideoxy-3-(dimethylamino)-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-4H-anthra(1,2-b)pyran-2-yl)-
A807671
10-[3-(dimethylamino)-3,5-dimethyl-4-oxidanyl-oxan-2-yl]-5-methyl-2-[2-methyl-3-(3-methyloxiran-2-yl)oxiran-2-yl]-11-oxidanyl-naphtho[2,3-h]chromene-4,7,12-trione
10-[3-(dimethylamino)-4-hydroxy-3,5-dimethyl-2-oxanyl]-11-hydroxy-5-methyl-2-[2-methyl-3-(3-methyl-2-oxiranyl)-2-oxiranyl]naphtho[2,3-h][1]benzopyran-4,7,12-trione

2D Structure

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2D Structure of 10-(3-(Dimethylamino)-4-hydroxy-3,5-dimethyloxan-2-yl)-11-hydroxy-5-methyl-2-(2-methyl-3-(3-methyloxiran-2-yl)oxiran-2-yl)naphtho(2,3-h)chromene-4,7,12-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8465 84.65%
Caco-2 - 0.7962 79.62%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5222 52.22%
OATP2B1 inhibitior - 0.5695 56.95%
OATP1B1 inhibitior + 0.8426 84.26%
OATP1B3 inhibitior + 0.9010 90.10%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8908 89.08%
P-glycoprotein inhibitior + 0.7351 73.51%
P-glycoprotein substrate + 0.7758 77.58%
CYP3A4 substrate + 0.7251 72.51%
CYP2C9 substrate + 0.5983 59.83%
CYP2D6 substrate - 0.7591 75.91%
CYP3A4 inhibition - 0.6125 61.25%
CYP2C9 inhibition - 0.6813 68.13%
CYP2C19 inhibition - 0.6150 61.50%
CYP2D6 inhibition - 0.8453 84.53%
CYP1A2 inhibition + 0.5091 50.91%
CYP2C8 inhibition + 0.5378 53.78%
CYP inhibitory promiscuity - 0.7887 78.87%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5955 59.55%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.8007 80.07%
Skin corrosion - 0.9298 92.98%
Ames mutagenesis + 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5922 59.22%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.5541 55.41%
skin sensitisation - 0.8495 84.95%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7386 73.86%
Acute Oral Toxicity (c) III 0.5694 56.94%
Estrogen receptor binding + 0.8049 80.49%
Androgen receptor binding + 0.7658 76.58%
Thyroid receptor binding + 0.5980 59.80%
Glucocorticoid receptor binding + 0.8181 81.81%
Aromatase binding + 0.7000 70.00%
PPAR gamma + 0.7334 73.34%
Honey bee toxicity - 0.7290 72.90%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9065 90.65%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.57% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.24% 89.00%
CHEMBL2581 P07339 Cathepsin D 98.13% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 96.02% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.99% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.41% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.25% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.55% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.44% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 88.20% 91.19%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.18% 85.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.02% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.83% 96.38%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.77% 96.21%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.88% 95.64%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.78% 100.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.56% 94.42%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.52% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.19% 94.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.65% 90.93%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.01% 96.95%

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 164119
LOTUS LTS0196066
wikiData Q105283029