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Cladosporin 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 ef25dfee-0eb0-4c86-b0cc-c7fdbbcc3a46
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives
IUPAC Name [(1R,4S,5S,11R)-1,11-bis(methylsulfanyl)-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,8,14,16,18-pentaen-5-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H22N2O4S2/c1-13(25)28-17-10-6-8-15-12-22(30-3)19(26)23-16-9-5-4-7-14(16)11-21(23,29-2)20(27)24(22)18(15)17/h4-10,17-18H,11-12H2,1-3H3/t17-,18-,21+,22+/m0/s1
InChI Key ZHUVKAWBEQDOLB-MOXQZVSFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H22N2O4S2
Molecular Weight 442.60 g/mol
Exact Mass 442.10209953 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.74
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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((1R,4S,5S,11R)-1,11-bis(methylsulfanyl)-2,12-dioxo-3,13-diazapentacyclo(11.7.0.03,11.04,9.014,19)icosa-6,8,14,16,18-pentaen-5-yl) acetate
(1R,4S,5S,11R)-1,11-Bis(methylsulfanyl)-2,12-dioxo-3,13-diazapentacyclo(11.7.0.0,.0,.0,)icosa-6,8,14,16,18-pentaen-5-yl acetic acid
(1R,4S,5S,11R)-1,11-Bis(methylsulfanyl)-2,12-dioxo-3,13-diazapentacyclo[11.7.0.0,.0,.0,]icosa-6,8,14,16,18-pentaen-5-yl acetic acid
(1R,4S,5S,11R)-1,11-Bis(methylsulphanyl)-2,12-dioxo-3,13-diazapentacyclo(11.7.0.0,.0,.0,)icosa-6,8,14,16,18-pentaen-5-yl acetate
(1R,4S,5S,11R)-1,11-Bis(methylsulphanyl)-2,12-dioxo-3,13-diazapentacyclo(11.7.0.0,.0,.0,)icosa-6,8,14,16,18-pentaen-5-yl acetic acid
(1R,4S,5S,11R)-1,11-Bis(methylsulphanyl)-2,12-dioxo-3,13-diazapentacyclo[11.7.0.0,.0,.0,]icosa-6,8,14,16,18-pentaen-5-yl acetate
(1R,4S,5S,11R)-1,11-Bis(methylsulphanyl)-2,12-dioxo-3,13-diazapentacyclo[11.7.0.0,.0,.0,]icosa-6,8,14,16,18-pentaen-5-yl acetic acid
[(1R,4S,5S,11R)-1,11-bis(methylsulfanyl)-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,8,14,16,18-pentaen-5-yl] acetate
RefChem:126732
CHEBI:211324
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Cladosporin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9205 92.05%
Caco-2 + 0.5112 51.12%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4540 45.40%
OATP2B1 inhibitior - 0.8618 86.18%
OATP1B1 inhibitior + 0.8846 88.46%
OATP1B3 inhibitior + 0.9371 93.71%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8149 81.49%
BSEP inhibitior + 0.7425 74.25%
P-glycoprotein inhibitior + 0.7202 72.02%
P-glycoprotein substrate - 0.5758 57.58%
CYP3A4 substrate + 0.6399 63.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8550 85.50%
CYP3A4 inhibition + 0.5181 51.81%
CYP2C9 inhibition + 0.6183 61.83%
CYP2C19 inhibition + 0.6133 61.33%
CYP2D6 inhibition - 0.8543 85.43%
CYP1A2 inhibition - 0.5305 53.05%
CYP2C8 inhibition + 0.4452 44.52%
CYP inhibitory promiscuity + 0.8008 80.08%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5345 53.45%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9689 96.89%
Skin irritation - 0.7721 77.21%
Skin corrosion - 0.9345 93.45%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7843 78.43%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8535 85.35%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5398 53.98%
Acute Oral Toxicity (c) III 0.5661 56.61%
Estrogen receptor binding + 0.7196 71.96%
Androgen receptor binding + 0.7220 72.20%
Thyroid receptor binding + 0.6534 65.34%
Glucocorticoid receptor binding + 0.7234 72.34%
Aromatase binding - 0.5056 50.56%
PPAR gamma + 0.6057 60.57%
Honey bee toxicity - 0.7270 72.70%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9816 98.16%

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 97.46% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.43% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.33% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.63% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 92.39% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.41% 95.56%
CHEMBL217 P14416 Dopamine D2 receptor 90.86% 95.62%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.57% 94.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.29% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 85.60% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.86% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.14% 94.45%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.36% 94.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.25% 97.14%

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 86290841
LOTUS LTS0183598
wikiData Q105376032