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14-Dehydrorubellin D

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 46f8367e-f109-480c-b19e-26ee624b91d3
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name (8aR,9S,12aR)-1,4,6,9-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-9,12a-dihydro-8H-indeno[1,2-a]anthracene-5,10,13-trione
SMILES (Canonical) CC1=CC2=C(C(=C1)O)C(=O)OC2C34CC5=CC(=C6C(=C5C3C=CC(=O)C4O)C(=O)C7=C(C=CC(=C7C6=O)O)O)O
SMILES (Isomeric) CC1=CC2=C(C(=C1)O)C(=O)O[C@@H]2[C@]34CC5=CC(=C6C(=C5[C@H]3C=CC(=O)[C@H]4O)C(=O)C7=C(C=CC(=C7C6=O)O)O)O
InChI InChI=1S/C30H20O10/c1-10-6-12-20(17(34)7-10)29(39)40-28(12)30-9-11-8-18(35)23-24(19(11)13(30)2-3-16(33)27(30)38)26(37)22-15(32)5-4-14(31)21(22)25(23)36/h2-8,13,27-28,31-32,34-35,38H,9H2,1H3/t13-,27-,28+,30-/m1/s1
InChI Key ZWZYASXOHAGODF-UTSPDALJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H20O10
Molecular Weight 540.50 g/mol
Exact Mass 540.10564683 g/mol
Topological Polar Surface Area (TPSA) 179.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 2.63
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 1

Synonyms

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RefChem:78612
CHEBI:216501
(8aR,9S,12aR)-1,4,6,9-tetrahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzouran-1-yl]-9,12a-dihydro-8H-indeno[1,2-a]anthracene-5,10,13-trione

2D Structure

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2D Structure of 14-Dehydrorubellin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9825 98.25%
Caco-2 - 0.8678 86.78%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8188 81.88%
OATP2B1 inhibitior - 0.5700 57.00%
OATP1B1 inhibitior + 0.8780 87.80%
OATP1B3 inhibitior + 0.8757 87.57%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8641 86.41%
P-glycoprotein inhibitior + 0.5850 58.50%
P-glycoprotein substrate - 0.6944 69.44%
CYP3A4 substrate + 0.6448 64.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8849 88.49%
CYP3A4 inhibition - 0.8169 81.69%
CYP2C9 inhibition + 0.8251 82.51%
CYP2C19 inhibition - 0.6691 66.91%
CYP2D6 inhibition - 0.9456 94.56%
CYP1A2 inhibition - 0.7926 79.26%
CYP2C8 inhibition - 0.6554 65.54%
CYP inhibitory promiscuity - 0.6120 61.20%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9643 96.43%
Carcinogenicity (trinary) Danger 0.3606 36.06%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.8313 83.13%
Skin irritation - 0.6175 61.75%
Skin corrosion - 0.8907 89.07%
Ames mutagenesis + 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6481 64.81%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8485 84.85%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.7622 76.22%
Acute Oral Toxicity (c) III 0.3875 38.75%
Estrogen receptor binding + 0.8428 84.28%
Androgen receptor binding + 0.7757 77.57%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7628 76.28%
Aromatase binding - 0.6185 61.85%
PPAR gamma + 0.6652 66.52%
Honey bee toxicity - 0.8397 83.97%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9955 99.55%

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 99.67% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.02% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.98% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.75% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.39% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.08% 85.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.74% 93.04%
CHEMBL1937 Q92769 Histone deacetylase 2 87.42% 94.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.35% 99.15%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.13% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.02% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.95% 93.99%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.67% 96.38%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 85.44% 80.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.42% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.23% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 84.19% 94.73%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.82% 91.79%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.97% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.75% 97.09%
CHEMBL4208 P20618 Proteasome component C5 81.29% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.06% 95.89%
CHEMBL4530 P00488 Coagulation factor XIII 81.04% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.54% 100.00%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 80.22% 81.29%
CHEMBL1951 P21397 Monoamine oxidase A 80.19% 91.49%

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 139587365
LOTUS LTS0104979
wikiData Q77564377