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Adametizine B

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 9a29507b-d795-4862-8451-adf548301281
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name (1R,3S,4R,7R,8S,12S,13S)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.01,10.03,8]heptadec-5-ene-11,16-dione
SMILES (Canonical) CN1C2C(SSC3(C1=O)CC4(C(C=CC(C4ON3C2=O)O)O)O)C5=C(C(=C(C=C5)OC)OC)O
SMILES (Isomeric) CN1[C@@H]2[C@@H](SS[C@@]3(C1=O)C[C@@]4([C@@H](C=C[C@H]([C@@H]4ON3C2=O)O)O)O)C5=C(C(=C(C=C5)OC)OC)O
InChI InChI=1S/C21H24N2O9S2/c1-22-13-16(9-4-6-11(30-2)15(31-3)14(9)26)33-34-21(19(22)28)8-20(29)12(25)7-5-10(24)17(20)32-23(21)18(13)27/h4-7,10,12-13,16-17,24-26,29H,8H2,1-3H3/t10-,12-,13-,16+,17+,20+,21-/m1/s1
InChI Key NQGNMVJXQJSYCA-FEHKQZEWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C21H24N2O9S2
Molecular Weight 512.60 g/mol
Exact Mass 512.09232269 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -0.06
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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(1R,3S,4R,7R,8S,12S,13S)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.01,10.03,8]heptadec-5-ene-11,16-dione
(1R,3S,4R,7R,8S,12S,13S)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo(10.3.2.01,10.03,8)heptadec-5-ene-11,16-dione
RefChem:109646
(1R,3S,4R,7R,8S,12S,13S)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo(10.3.2.01,10.03,8)heptadecane-11,16-dione
CHEMBL3581168
CHEBI:198680

2D Structure

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2D Structure of Adametizine B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6140 61.40%
Caco-2 - 0.7333 73.33%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Nucleus 0.3835 38.35%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior + 0.8826 88.26%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6560 65.60%
P-glycoprotein inhibitior - 0.4690 46.90%
P-glycoprotein substrate + 0.5704 57.04%
CYP3A4 substrate + 0.7044 70.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8130 81.30%
CYP3A4 inhibition + 0.7669 76.69%
CYP2C9 inhibition - 0.6825 68.25%
CYP2C19 inhibition - 0.6409 64.09%
CYP2D6 inhibition - 0.8577 85.77%
CYP1A2 inhibition - 0.7202 72.02%
CYP2C8 inhibition - 0.5667 56.67%
CYP inhibitory promiscuity - 0.8048 80.48%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5364 53.64%
Eye corrosion - 0.9783 97.83%
Eye irritation - 0.9539 95.39%
Skin irritation - 0.7593 75.93%
Skin corrosion - 0.9149 91.49%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6539 65.39%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8268 82.68%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6947 69.47%
Acute Oral Toxicity (c) III 0.5558 55.58%
Estrogen receptor binding + 0.8007 80.07%
Androgen receptor binding + 0.7392 73.92%
Thyroid receptor binding + 0.6612 66.12%
Glucocorticoid receptor binding + 0.7687 76.87%
Aromatase binding + 0.5447 54.47%
PPAR gamma + 0.5969 59.69%
Honey bee toxicity - 0.8010 80.10%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8825 88.25%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.58% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.90% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.83% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.88% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.93% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.52% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.39% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.16% 93.40%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.47% 93.99%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.85% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.66% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.11% 91.11%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.91% 82.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.69% 96.77%
CHEMBL4208 P20618 Proteasome component C5 82.62% 90.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.72% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.53% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.36% 90.71%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.05% 80.78%

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 101913792
LOTUS LTS0017650
wikiData Q75062727