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Unii-6T311L5925

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 c179ccb1-cdd9-4d6c-bf90-b9aa7d5bfc71
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name (1R,3S,5S,8R,9S,13S,14R)-8-hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.01,11.03,5.03,9]octadec-6-ene-12,17-dione
SMILES (Canonical) COC1=C(C(=C(C=C1)C2C3C(=O)N4C(CC56C(O5)C=CC(C6O4)O)(C(=O)N3)SS2)O)OC
SMILES (Isomeric) COC1=C(C(=C(C=C1)[C@@H]2[C@@H]3C(=O)N4[C@@](C[C@@]56[C@@H](O5)C=C[C@H]([C@@H]6O4)O)(C(=O)N3)SS2)O)OC
InChI InChI=1S/C20H20N2O8S2/c1-27-10-5-3-8(13(24)14(10)28-2)15-12-17(25)22-20(32-31-15,18(26)21-12)7-19-11(29-19)6-4-9(23)16(19)30-22/h3-6,9,11-12,15-16,23-24H,7H2,1-2H3,(H,21,26)/t9-,11+,12-,15-,16+,19+,20-/m1/s1
InChI Key VZUFPCHAVLFFAY-GGLVFAGASA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C20H20N2O8S2
Molecular Weight 480.50 g/mol
Exact Mass 480.06610795 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 0.64
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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6T311L5925
UNII-6T311L5925
MFCD08274579
12H-8,11-(Iminomethano)-1aH,7H-(1,2,4)dithiazepino(4,3-b)oxireno(e)(1,2)benzoxazine-7,13-dione, 4,4a,8,9-tetrahydro-4-hydroxy-9-(2-hydroxy-3,4-dimethoxyphenyl)-, (1aS-(1aalpha,4beta,4abeta,8alpha,9beta,11aalpha,12aR*))-
Q27265473
(1aS-(1aalpha,4beta,4abeta,8alpha,9beta,11aalpha,12aR*))-4,4a,8,9-tetrahydro-4-hydroxy-9-(2-hydroxy-3,4-dimethoxyphenyl)-12H-8,11-(Iminomethano)-1aH,7H-(1,2,4)dithiazepino(4,3-b)oxireno(e)(1,2)benzoxa
(1R,3S,5S,8R,9S,13S,14R)-8-hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.01,11.03,5.03,9]octadec-6-ene-12,17-dione
12H-8,11A-(IMINOMETHANO)-1AH,7H-(1,2,4)DITHIAZEPINO(4,3-B)OXIRENO(E)(1,2)BENZOXAZINE-7,13-DIONE, 4,4A,8,9-TETRAHYDRO-4-HYDROXY-9-(2-HYDROXY-3,4-DIMETHOXYPHENYL)-, (1AS,4R,4AS,8S,9R,11AR,12AS)-
12H-8,11A-(IMINOMETHANO)-1AH,7H-(1,2,4)DITHIAZEPINO(4,3-B)OXIRENO(E)(1,2)BENZOXAZINE-7,13-DIONE, 4,4A,8,9-TETRAHYDRO-4-HYDROXY-9-(2-HYDROXY-3,4-DIMETHOXYPHENYL)-, (1AS-(1A.ALPHA.,4.BETA.,4A.BETA.,8.ALPHA.,9.BETA.,11A.ALPHA.,12AR*))-
12H-8,11a-(Iminomethano)-1aH,7H-(1,2,4)dithiazepino(4,3-b)oxireno(e)(1,2)benzoxazine-7,13-dione, 4,4a,8,9-tetrahydro-4-hydroxy-9-(2-hydroxy-3,4-dimethoxyphenyl)-, (1aS-(1aalpha,4beta,4abeta,8alpha,9beta,11aalpha,12aS*))-

2D Structure

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2D Structure of Unii-6T311L5925

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8852 88.52%
Caco-2 - 0.7874 78.74%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5506 55.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8703 87.03%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.6048 60.48%
P-glycoprotein inhibitior - 0.5166 51.66%
P-glycoprotein substrate + 0.6396 63.96%
CYP3A4 substrate + 0.6858 68.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8092 80.92%
CYP3A4 inhibition + 0.7276 72.76%
CYP2C9 inhibition - 0.6392 63.92%
CYP2C19 inhibition - 0.5820 58.20%
CYP2D6 inhibition - 0.8639 86.39%
CYP1A2 inhibition - 0.6765 67.65%
CYP2C8 inhibition + 0.5306 53.06%
CYP inhibitory promiscuity - 0.5623 56.23%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5416 54.16%
Eye corrosion - 0.9788 97.88%
Eye irritation - 0.9645 96.45%
Skin irritation - 0.7604 76.04%
Skin corrosion - 0.9157 91.57%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5864 58.64%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8277 82.77%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7592 75.92%
Acute Oral Toxicity (c) III 0.5503 55.03%
Estrogen receptor binding + 0.7002 70.02%
Androgen receptor binding + 0.6973 69.73%
Thyroid receptor binding + 0.6491 64.91%
Glucocorticoid receptor binding + 0.7754 77.54%
Aromatase binding - 0.5666 56.66%
PPAR gamma + 0.6830 68.30%
Honey bee toxicity - 0.7906 79.06%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8892 88.92%

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 98.18% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.62% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.42% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.71% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.49% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.62% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.42% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.92% 89.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.80% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.45% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.01% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.94% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.74% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.94% 86.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.31% 92.88%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.57% 99.15%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.87% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.62% 90.71%
CHEMBL261 P00915 Carbonic anhydrase I 82.50% 96.76%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.27% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.26% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 81.12% 94.75%

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 101288424
LOTUS LTS0092359
wikiData Q27265473