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Chaetoglobosin V

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 df50fc36-2e1a-4c15-8c12-ea68a6e3e017
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name (1R,4S,8S,9S,11E,13R,14S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatetracyclo[11.7.0.01,17.04,8]icosa-6,11,15-triene-2,5,20-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H36N2O5/c1-15-8-7-10-22-28(36)17(3)16(2)27-24(12-19-14-33-23-11-6-5-9-20(19)23)34-31(39)32(22,27)25(35)13-21-26(15)18(4)29(37)30(21)38/h5-7,9-11,14-15,21-22,24,26-28,33,36-37H,8,12-13H2,1-4H3,(H,34,39)/b10-7+/t15-,21-,22-,24-,26+,27-,28+,32+/m0/s1
InChI Key PRTGSLLKDHOTJT-HMPNXLKUSA-N
Popularity 85 references in papers

Physical and Chemical Properties

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Molecular Formula C32H36N2O5
Molecular Weight 528.60 g/mol
Exact Mass 528.26242225 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 4.34
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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CHEBI:68777
RefChem:124894
(1R,4S,8S,9S,11E,13R,14S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatetracyclo(11.7.0.01,17.04,8)icosa-6,11,15-triene-2,5,20-trione
CHEMBL4097491
Q27137173
(3S,3aR,6S,6aR,7E,10S,10aS,13aS,15aR)-6,12-dihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,11-tetramethyl-2,3,3a,6,6a,9,10,10a,13a,14-decahydro-1H-cyclopenta[7,8]cyclodeca[1,2-d]isoindole-1,13,15-trione

2D Structure

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2D Structure of Chaetoglobosin V

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9887 98.87%
Caco-2 - 0.8114 81.14%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4762 47.62%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.8570 85.70%
OATP1B3 inhibitior + 0.9193 91.93%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9652 96.52%
P-glycoprotein inhibitior + 0.6561 65.61%
P-glycoprotein substrate + 0.6835 68.35%
CYP3A4 substrate + 0.7021 70.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8750 87.50%
CYP3A4 inhibition - 0.7977 79.77%
CYP2C9 inhibition - 0.7659 76.59%
CYP2C19 inhibition - 0.7654 76.54%
CYP2D6 inhibition - 0.9073 90.73%
CYP1A2 inhibition - 0.8321 83.21%
CYP2C8 inhibition + 0.6711 67.11%
CYP inhibitory promiscuity + 0.5709 57.09%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4107 41.07%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9663 96.63%
Skin irritation - 0.7652 76.52%
Skin corrosion - 0.9365 93.65%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6483 64.83%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8605 86.05%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5136 51.36%
Acute Oral Toxicity (c) II 0.4110 41.10%
Estrogen receptor binding + 0.7949 79.49%
Androgen receptor binding + 0.6710 67.10%
Thyroid receptor binding + 0.5972 59.72%
Glucocorticoid receptor binding + 0.7790 77.90%
Aromatase binding + 0.6326 63.26%
PPAR gamma + 0.7397 73.97%
Honey bee toxicity - 0.7353 73.53%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9072 90.72%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.62% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.61% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.55% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 93.73% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.43% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.94% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.35% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.73% 89.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.11% 93.99%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 90.91% 96.39%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.81% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.43% 92.62%
CHEMBL2535 P11166 Glucose transporter 88.99% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.60% 97.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.17% 88.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.85% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.79% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.21% 96.95%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.55% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 83.42% 91.49%
CHEMBL4208 P20618 Proteasome component C5 82.25% 90.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.65% 89.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.06% 95.50%
CHEMBL255 P29275 Adenosine A2b receptor 80.27% 98.59%
CHEMBL2996 Q05655 Protein kinase C delta 80.08% 97.79%

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 71768063
LOTUS LTS0054878
wikiData Q27137173