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(9S,1'S,2'S,3'S,4'R,5'R)-andicoquinone 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 29a533c7-89d7-42b2-92ce-9e205d8ae0c2
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name (9S)-4-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-6,9-dihydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H30O9/c1-12-23(31)27(3,33)24(34-4)25(35-12)36-17-7-5-6-15-18(17)22(30)19-16(20(15)28)10-13-11-26(2,32)9-8-14(13)21(19)29/h5-7,10,12,23-25,29,31-33H,8-9,11H2,1-4H3/t12-,23-,24-,25+,26+,27+/m1/s1
InChI Key LUFIOYMFPDSGIU-XTJKEDJQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H30O9
Molecular Weight 498.50 g/mol
Exact Mass 498.18898253 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.66
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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(9S)-4-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-6,9-dihydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
(9S)-4-((2S,3S,4S,5R,6R)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-6,9-dihydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
RefChem:69835
CHEBI:228004

2D Structure

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2D Structure of (9S,1'S,2'S,3'S,4'R,5'R)-andicoquinone D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8894 88.94%
Caco-2 - 0.7307 73.07%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7327 73.27%
OATP2B1 inhibitior - 0.7192 71.92%
OATP1B1 inhibitior + 0.8856 88.56%
OATP1B3 inhibitior + 0.8802 88.02%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8571 85.71%
BSEP inhibitior + 0.6669 66.69%
P-glycoprotein inhibitior + 0.6247 62.47%
P-glycoprotein substrate + 0.6536 65.36%
CYP3A4 substrate + 0.7129 71.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8532 85.32%
CYP3A4 inhibition - 0.8754 87.54%
CYP2C9 inhibition - 0.9551 95.51%
CYP2C19 inhibition - 0.8759 87.59%
CYP2D6 inhibition - 0.9430 94.30%
CYP1A2 inhibition + 0.6971 69.71%
CYP2C8 inhibition + 0.5125 51.25%
CYP inhibitory promiscuity - 0.9902 99.02%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6874 68.74%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9223 92.23%
Skin irritation - 0.7273 72.73%
Skin corrosion - 0.9290 92.90%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4890 48.90%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6098 60.98%
skin sensitisation - 0.9166 91.66%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5697 56.97%
Acute Oral Toxicity (c) III 0.3655 36.55%
Estrogen receptor binding + 0.7705 77.05%
Androgen receptor binding + 0.7061 70.61%
Thyroid receptor binding + 0.5511 55.11%
Glucocorticoid receptor binding + 0.7978 79.78%
Aromatase binding + 0.7111 71.11%
PPAR gamma + 0.7210 72.10%
Honey bee toxicity - 0.7817 78.17%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9874 98.74%

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 99.74% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.86% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.33% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 97.14% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.13% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.39% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.68% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.61% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.93% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.87% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.83% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.76% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.04% 91.07%
CHEMBL2535 P11166 Glucose transporter 88.98% 98.75%
CHEMBL226 P30542 Adenosine A1 receptor 86.69% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.62% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.37% 96.38%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.95% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.74% 97.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.68% 97.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.62% 95.83%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.16% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.11% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.80% 92.94%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.78% 96.77%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.03% 91.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.71% 91.24%
CHEMBL2056 P21728 Dopamine D1 receptor 81.16% 91.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.93% 95.89%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 80.60% 94.03%

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 146682488
LOTUS LTS0022148
wikiData Q105157403