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Dermocanarin 7

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 e9ce8748-51a0-447e-87ed-974da40704b8
Taxonomy Benzenoids > Anthracenes
IUPAC Name (13R,23R)-10-[(9R)-5,9-dihydroxy-2,4-dimethoxy-7-methyl-10-oxoanthracen-9-yl]-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),5,7,10,18,20(25),26,28-decaene-15,21-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H46O15/c1-21-9-28-40(30(51)10-21)46(56)41-29(14-25(61-5)16-34(41)64-8)50(28,59)43-26-13-24(60-4)15-33(63-7)38(26)45(55)39-27(43)18-49(3,58)20-35(53)65-47-37-22(12-32(62-6)42(39)47)11-23-17-48(2,57)19-31(52)36(23)44(37)54/h9-16,51,54-55,57-59H,17-20H2,1-8H3/t48-,49-,50-/m1/s1
InChI Key NZFJBAZBFQBROR-KXSRAAHWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H46O15
Molecular Weight 886.90 g/mol
Exact Mass 886.28367076 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.44
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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(13R,23R)-10-[(9R)-5,9-dihydroxy-2,4-dimethoxy-7-methyl-10-oxoanthracen-9-yl]-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),5,7,10,18,20(25),26,28-decaene-15,21-dione
(13R,23R)-10-((9R)-5,9-dihydroxy-2,4-dimethoxy-7-methyl-10-oxoanthracen-9-yl)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo(15.12.0.02,11.04,9.018,27.020,25)nonacosa-1(17),2,4(9),5,7,10,18,20(25),26,28-decaene-15,21-dione
RefChem:132070
CHEBI:212728

2D Structure

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2D Structure of Dermocanarin 7

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9758 97.58%
Caco-2 - 0.8292 82.92%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7584 75.84%
OATP2B1 inhibitior - 0.8547 85.47%
OATP1B1 inhibitior + 0.8463 84.63%
OATP1B3 inhibitior + 0.9110 91.10%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9920 99.20%
P-glycoprotein inhibitior + 0.8021 80.21%
P-glycoprotein substrate + 0.6316 63.16%
CYP3A4 substrate + 0.7119 71.19%
CYP2C9 substrate + 0.7992 79.92%
CYP2D6 substrate - 0.8436 84.36%
CYP3A4 inhibition - 0.8595 85.95%
CYP2C9 inhibition - 0.8424 84.24%
CYP2C19 inhibition - 0.9053 90.53%
CYP2D6 inhibition - 0.8913 89.13%
CYP1A2 inhibition - 0.7631 76.31%
CYP2C8 inhibition + 0.7389 73.89%
CYP inhibitory promiscuity - 0.8989 89.89%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8924 89.24%
Carcinogenicity (trinary) Non-required 0.5261 52.61%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.8891 88.91%
Skin irritation - 0.8201 82.01%
Skin corrosion - 0.9570 95.70%
Ames mutagenesis + 0.6146 61.46%
Human Ether-a-go-go-Related Gene inhibition - 0.3925 39.25%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.5023 50.23%
skin sensitisation - 0.9389 93.89%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.3445 34.45%
Estrogen receptor binding + 0.8055 80.55%
Androgen receptor binding + 0.6435 64.35%
Thyroid receptor binding + 0.6159 61.59%
Glucocorticoid receptor binding + 0.7987 79.87%
Aromatase binding + 0.7091 70.91%
PPAR gamma + 0.7329 73.29%
Honey bee toxicity - 0.7054 70.54%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9775 97.75%

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%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.27% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.26% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.02% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.82% 99.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.74% 93.99%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.30% 92.94%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.73% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.18% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 90.78% 91.19%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.31% 96.21%
CHEMBL2535 P11166 Glucose transporter 90.02% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.79% 94.45%
CHEMBL4581 P52732 Kinesin-like protein 1 87.71% 93.18%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.67% 96.09%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 86.90% 91.79%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 86.78% 92.68%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.76% 89.00%
CHEMBL4208 P20618 Proteasome component C5 86.72% 90.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.19% 94.75%
CHEMBL2581 P07339 Cathepsin D 85.82% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.80% 95.89%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 84.53% 80.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.92% 96.77%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.81% 96.67%
CHEMBL2056 P21728 Dopamine D1 receptor 82.78% 91.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.56% 96.39%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.49% 100.00%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 81.05% 92.38%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.02% 96.38%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.91% 93.03%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.08% 98.00%

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 100998298
LOTUS LTS0018857
wikiData Q77559297