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(8S,9S,10R)-12-amino-10-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-8,11-dihydroxy-9-methoxy-8-methyl-9,10-dihydrotetracene-1,5,7-trione

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 c0cbb19a-dd3d-407e-8588-76ce8d8fa465
Taxonomy Benzenoids > Naphthalenes > Naphthols and derivatives
IUPAC Name (8S,9S,10R)-12-amino-10-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-8,11-dihydroxy-9-methoxy-8-methyl-9,10-dihydrotetracene-1,5,7-trione
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(=O)C3=CC4=C(C(=C5C(=O)C=CC=C5C4=O)N)C(=C23)O)(C)O)OC)OC)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@](C(=O)C3=CC4=C(C(=C5C(=O)C=CC=C5C4=O)N)C(=C23)O)(C)O)OC)OC)O)O
InChI InChI=1S/C27H29NO11/c1-9-18(30)21(33)23(36-3)26(38-9)39-22-16-12(24(34)27(2,35)25(22)37-4)8-11-15(20(16)32)17(28)14-10(19(11)31)6-5-7-13(14)29/h5-9,18,21-23,25-26,30,32-33,35H,28H2,1-4H3/t9-,18-,21+,22+,23+,25-,26-,27+/m0/s1
InChI Key WZEZREPTLKOTPV-FBAKCHIYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H29NO11
Molecular Weight 543.50 g/mol
Exact Mass 543.17406074 g/mol
Topological Polar Surface Area (TPSA) 195.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -0.17
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (8S,9S,10R)-12-amino-10-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-8,11-dihydroxy-9-methoxy-8-methyl-9,10-dihydrotetracene-1,5,7-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8674 86.74%
Caco-2 - 0.7751 77.51%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Nucleus 0.3941 39.41%
OATP2B1 inhibitior - 0.8489 84.89%
OATP1B1 inhibitior + 0.8451 84.51%
OATP1B3 inhibitior + 0.9514 95.14%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.8394 83.94%
P-glycoprotein inhibitior + 0.5792 57.92%
P-glycoprotein substrate + 0.6684 66.84%
CYP3A4 substrate + 0.6900 69.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8622 86.22%
CYP3A4 inhibition - 0.7494 74.94%
CYP2C9 inhibition - 0.7666 76.66%
CYP2C19 inhibition - 0.6551 65.51%
CYP2D6 inhibition - 0.8511 85.11%
CYP1A2 inhibition - 0.7405 74.05%
CYP2C8 inhibition + 0.6017 60.17%
CYP inhibitory promiscuity - 0.5516 55.16%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Danger 0.4999 49.99%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.8977 89.77%
Skin irritation - 0.7675 76.75%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis + 0.6572 65.72%
Human Ether-a-go-go-Related Gene inhibition - 0.5955 59.55%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5570 55.70%
skin sensitisation - 0.8362 83.62%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8115 81.15%
Acute Oral Toxicity (c) III 0.5736 57.36%
Estrogen receptor binding + 0.8455 84.55%
Androgen receptor binding + 0.6047 60.47%
Thyroid receptor binding + 0.5957 59.57%
Glucocorticoid receptor binding + 0.7483 74.83%
Aromatase binding + 0.5680 56.80%
PPAR gamma + 0.7928 79.28%
Honey bee toxicity - 0.6702 67.02%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8994 89.94%

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 99.32% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.28% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.91% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.76% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.11% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.48% 95.89%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 90.94% 94.42%
CHEMBL2581 P07339 Cathepsin D 90.06% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.87% 94.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.44% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.76% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.69% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.40% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.30% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.99% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 86.72% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.90% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.36% 91.07%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.93% 90.24%
CHEMBL5905 Q04828 Aldo-keto reductase family 1 member C1 82.70% 91.79%
CHEMBL4208 P20618 Proteasome component C5 82.54% 90.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.36% 97.28%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.86% 96.67%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.20% 97.36%

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 46210466
LOTUS LTS0023663
wikiData Q105323076