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2-chloro-10-[3-chloro-4,5-dihydroxy-7-(2-hydroxypropyl)-2-methoxy-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-6-(2-hydroxypropyl)-3-methoxy-10H-anthracen-9-one

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 ede24873-ed74-4b83-bb42-c11ac1e4da75
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 2-chloro-10-[3-chloro-4,5-dihydroxy-7-(2-hydroxypropyl)-2-methoxy-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-6-(2-hydroxypropyl)-3-methoxy-10H-anthracen-9-one
SMILES (Canonical) CC(CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2C4C5=CC(=C(C(=C5C(=O)C6=C4C=C(C=C6O)CC(C)O)O)Cl)OC)OC)Cl)O)O
SMILES (Isomeric) CC(CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2C4C5=CC(=C(C(=C5C(=O)C6=C4C=C(C=C6O)CC(C)O)O)Cl)OC)OC)Cl)O)O
InChI InChI=1S/C36H32Cl2O10/c1-13(39)5-15-7-17-25(19-11-23(47-3)31(37)35(45)29(19)33(43)27(17)21(41)9-15)26-18-8-16(6-14(2)40)10-22(42)28(18)34(44)30-20(26)12-24(48-4)32(38)36(30)46/h7-14,25-26,39-42,45-46H,5-6H2,1-4H3
InChI Key KEWBBYQPPLDYMS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H32Cl2O10
Molecular Weight 695.50 g/mol
Exact Mass 694.1372526 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 5.73
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-chloro-10-[3-chloro-4,5-dihydroxy-7-(2-hydroxypropyl)-2-methoxy-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-6-(2-hydroxypropyl)-3-methoxy-10H-anthracen-9-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9893 98.93%
Caco-2 - 0.8021 80.21%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7593 75.93%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.8547 85.47%
OATP1B3 inhibitior + 0.8487 84.87%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9400 94.00%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate - 0.7283 72.83%
CYP3A4 substrate + 0.6066 60.66%
CYP2C9 substrate - 0.8010 80.10%
CYP2D6 substrate - 0.7710 77.10%
CYP3A4 inhibition - 0.6459 64.59%
CYP2C9 inhibition - 0.5937 59.37%
CYP2C19 inhibition - 0.6456 64.56%
CYP2D6 inhibition - 0.7401 74.01%
CYP1A2 inhibition + 0.5156 51.56%
CYP2C8 inhibition + 0.4592 45.92%
CYP inhibitory promiscuity - 0.5159 51.59%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7248 72.48%
Carcinogenicity (trinary) Non-required 0.5117 51.17%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9107 91.07%
Skin irritation - 0.7768 77.68%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.5354 53.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4164 41.64%
Micronuclear + 0.6274 62.74%
Hepatotoxicity + 0.6427 64.27%
skin sensitisation - 0.8982 89.82%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.5576 55.76%
Acute Oral Toxicity (c) III 0.4260 42.60%
Estrogen receptor binding + 0.7389 73.89%
Androgen receptor binding + 0.7495 74.95%
Thyroid receptor binding + 0.5480 54.80%
Glucocorticoid receptor binding + 0.7446 74.46%
Aromatase binding + 0.5405 54.05%
PPAR gamma + 0.6480 64.80%
Honey bee toxicity - 0.7956 79.56%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9947 99.47%

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 97.97% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.58% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.06% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.47% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.54% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.68% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.33% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.55% 92.62%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 86.55% 95.52%
CHEMBL4208 P20618 Proteasome component C5 86.38% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.24% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.96% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.81% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.07% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.52% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.35% 96.90%
CHEMBL3401 O75469 Pregnane X receptor 82.09% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.93% 86.92%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.43% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.12% 97.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162815703
LOTUS LTS0176156
wikiData Q104170229