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Chetoseminudin A

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 2dc32382-a055-4eca-b9f7-89bd2b7b68a9
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1S,3S,11R,14S)-14-(hydroxymethyl)-3-[3-[[(1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H30N6O6S5/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-45-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-48-46-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27+,28+,29+,30+,31+/m1/s1
InChI Key DIUIQJFZKRAGBZ-YWZWRZHGSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C31H30N6O6S5
Molecular Weight 742.90 g/mol
Exact Mass 742.08303857 g/mol
Topological Polar Surface Area (TPSA) 265.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.52
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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658711-86-5
CHEMBL502163
DTXSID801018006
(1S,3S,11R,14S)-14-(hydroxymethyl)-3-[3-[[(1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione
(4S,6aR,11bS,12aS)-4-(hydroxymethyl)-11b-(3-{[(1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl}-1H-indol-1-yl)-14-methyl-6a,7,11b,12-tetrahydro-4,12a-
4,12a-(iminomethano)-12aH-[1,2,3,5]trithiazepino[5',4':1,5]pyrrolo[2,3-b]indole-5,13(4H)-dione, 6a,7,11b,12-tetrahydro-4-(hydroxymethyl)-11b-[3-[[(1S,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-d
InChI=1/C31H30N6O6S5/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-45-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-48-46-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27+,28+,29+,30+,31+/m1/s

2D Structure

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2D Structure of Chetoseminudin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7500 75.00%
Caco-2 - 0.8437 84.37%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.4484 44.84%
OATP2B1 inhibitior + 0.5751 57.51%
OATP1B1 inhibitior + 0.8392 83.92%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8359 83.59%
BSEP inhibitior + 0.9933 99.33%
P-glycoprotein inhibitior + 0.7541 75.41%
P-glycoprotein substrate + 0.6799 67.99%
CYP3A4 substrate + 0.7165 71.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8102 81.02%
CYP3A4 inhibition + 0.5567 55.67%
CYP2C9 inhibition - 0.5459 54.59%
CYP2C19 inhibition - 0.6650 66.50%
CYP2D6 inhibition - 0.8654 86.54%
CYP1A2 inhibition - 0.7912 79.12%
CYP2C8 inhibition - 0.6440 64.40%
CYP inhibitory promiscuity - 0.7679 76.79%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6193 61.93%
Eye corrosion - 0.9824 98.24%
Eye irritation - 0.9180 91.80%
Skin irritation - 0.7641 76.41%
Skin corrosion - 0.9234 92.34%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8066 80.66%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8359 83.59%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6295 62.95%
Acute Oral Toxicity (c) II 0.6283 62.83%
Estrogen receptor binding + 0.8224 82.24%
Androgen receptor binding + 0.7813 78.13%
Thyroid receptor binding + 0.6807 68.07%
Glucocorticoid receptor binding + 0.7510 75.10%
Aromatase binding + 0.6683 66.83%
PPAR gamma + 0.7323 73.23%
Honey bee toxicity - 0.8535 85.35%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9472 94.72%

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
CHEMBL2581 P07339 Cathepsin D 98.59% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.68% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.62% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.82% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 96.79% 94.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.47% 93.99%
CHEMBL3524 P56524 Histone deacetylase 4 96.45% 92.97%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.84% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.04% 91.11%
CHEMBL1914 P06276 Butyrylcholinesterase 93.35% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.81% 89.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 90.76% 85.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.46% 99.23%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.15% 88.56%
CHEMBL255 P29275 Adenosine A2b receptor 89.95% 98.59%
CHEMBL228 P31645 Serotonin transporter 89.94% 95.51%
CHEMBL4208 P20618 Proteasome component C5 88.12% 90.00%
CHEMBL325 Q13547 Histone deacetylase 1 87.54% 95.92%
CHEMBL202 P00374 Dihydrofolate reductase 86.31% 89.92%
CHEMBL299 P17252 Protein kinase C alpha 85.66% 98.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.87% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.19% 93.00%
CHEMBL230 P35354 Cyclooxygenase-2 82.65% 89.63%
CHEMBL3384 Q16512 Protein kinase N1 81.16% 80.71%
CHEMBL4531 P17931 Galectin-3 80.10% 96.90%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.01% 96.39%

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 641589
LOTUS LTS0157611
wikiData Q75064854