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Bischloroanthrabenzoxocinone

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 d4a578b2-24d8-4325-86bd-ef2415900b49
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name 8,10-dichloro-3,7,9-trihydroxy-21-methoxy-12,12,17,23-tetramethyl-18,25-dioxahexacyclo[15.7.1.02,15.04,13.06,11.019,24]pentacosa-2,4(13),6(11),7,9,14,19(24),20,22-nonaen-5-one
SMILES (Canonical) CC1=CC(=CC2=C1C3C4=C(C5=C(C=C4CC(O3)(O2)C)C(C6=C(C5=O)C(=C(C(=C6Cl)O)Cl)O)(C)C)O)OC
SMILES (Isomeric) CC1=CC(=CC2=C1C3C4=C(C5=C(C=C4CC(O3)(O2)C)C(C6=C(C5=O)C(=C(C(=C6Cl)O)Cl)O)(C)C)O)OC
InChI InChI=1S/C28H24Cl2O7/c1-10-6-12(35-5)8-14-15(10)26-16-11(9-28(4,36-14)37-26)7-13-17(22(16)31)23(32)18-19(27(13,2)3)20(29)25(34)21(30)24(18)33/h6-8,26,31,33-34H,9H2,1-5H3
InChI Key ZGJMIZXNGYVIRM-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C28H24Cl2O7
Molecular Weight 543.40 g/mol
Exact Mass 542.0899085 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.07
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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BABX
BS-1417

2D Structure

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2D Structure of Bischloroanthrabenzoxocinone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9273 92.73%
Caco-2 - 0.6153 61.53%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5693 56.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8547 85.47%
OATP1B3 inhibitior + 0.9163 91.63%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9510 95.10%
P-glycoprotein inhibitior + 0.6662 66.62%
P-glycoprotein substrate - 0.6392 63.92%
CYP3A4 substrate + 0.7125 71.25%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8251 82.51%
CYP3A4 inhibition - 0.7010 70.10%
CYP2C9 inhibition - 0.6245 62.45%
CYP2C19 inhibition - 0.7756 77.56%
CYP2D6 inhibition - 0.7827 78.27%
CYP1A2 inhibition - 0.7046 70.46%
CYP2C8 inhibition + 0.6866 68.66%
CYP inhibitory promiscuity - 0.5153 51.53%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8338 83.38%
Carcinogenicity (trinary) Danger 0.6072 60.72%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.8286 82.86%
Skin irritation - 0.7575 75.75%
Skin corrosion - 0.9306 93.06%
Ames mutagenesis + 0.5272 52.72%
Human Ether-a-go-go-Related Gene inhibition - 0.4463 44.63%
Micronuclear - 0.5326 53.26%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8611 86.11%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.5470 54.70%
Acute Oral Toxicity (c) III 0.4492 44.92%
Estrogen receptor binding + 0.8543 85.43%
Androgen receptor binding + 0.7520 75.20%
Thyroid receptor binding + 0.7131 71.31%
Glucocorticoid receptor binding + 0.8418 84.18%
Aromatase binding + 0.7606 76.06%
PPAR gamma + 0.8212 82.12%
Honey bee toxicity - 0.7895 78.95%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9807 98.07%

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 99.61% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.47% 93.99%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.82% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.70% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.67% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.28% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.93% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.35% 95.89%
CHEMBL1907 P15144 Aminopeptidase N 90.21% 93.31%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 89.55% 92.68%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.04% 97.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.76% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 88.59% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.19% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.96% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.31% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.97% 96.21%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.84% 96.77%
CHEMBL4208 P20618 Proteasome component C5 86.69% 90.00%
CHEMBL2581 P07339 Cathepsin D 85.21% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 85.19% 91.19%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.59% 99.15%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.43% 91.07%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.13% 91.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.55% 92.62%
CHEMBL2056 P21728 Dopamine D1 receptor 83.37% 91.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.66% 89.00%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.31% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.21% 92.94%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.99% 99.18%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.45% 93.40%

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 11577486
LOTUS LTS0079824
wikiData Q75068028