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Cochliodinol

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 42f627f4-bf6b-40bc-9372-047b346b8e32
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles
IUPAC Name 2,5-dihydroxy-3,6-bis[5-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
SMILES (Canonical) CC(=CCC1=CC2=C(C=C1)NC=C2C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=C4C=C(C=C5)CC=C(C)C)O)C
SMILES (Isomeric) CC(=CCC1=CC2=C(C=C1)NC=C2C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=C4C=C(C=C5)CC=C(C)C)O)C
InChI InChI=1S/C32H30N2O4/c1-17(2)5-7-19-9-11-25-21(13-19)23(15-33-25)27-29(35)31(37)28(32(38)30(27)36)24-16-34-26-12-10-20(14-22(24)26)8-6-18(3)4/h5-6,9-16,33-35,38H,7-8H2,1-4H3
InChI Key ZXRULNXZJSCTQQ-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C32H30N2O4
Molecular Weight 506.60 g/mol
Exact Mass 506.22055744 g/mol
Topological Polar Surface Area (TPSA) 106.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 7.06
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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11051-88-0
2,5-dihydroxy-3,6-bis[5-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
Cochliodinol,fromChaetomiumglobosum.
NSC695240
BRN 5188623
2,5-dihydroxy-3,6-bis(5-(3-methylbut-2-enyl)-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
3,6-Bis(5-(3-methyl-2-butenyl)indol-3-yl)-2,5-dihydroxy-p-benzoquinone
2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3,6-bis(5-(3-methyl-2-butenyl)-1H-indol-3-yl)-
5-25-03-00406 (Beilstein Handbook Reference)
Cochliodinol o Isocochliodinol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Cochliodinol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9963 99.63%
Caco-2 - 0.8635 86.35%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5916 59.16%
OATP2B1 inhibitior + 0.7181 71.81%
OATP1B1 inhibitior + 0.9103 91.03%
OATP1B3 inhibitior + 0.8901 89.01%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9682 96.82%
P-glycoprotein inhibitior + 0.7849 78.49%
P-glycoprotein substrate - 0.6570 65.70%
CYP3A4 substrate + 0.5107 51.07%
CYP2C9 substrate + 0.5677 56.77%
CYP2D6 substrate - 0.8566 85.66%
CYP3A4 inhibition - 0.6795 67.95%
CYP2C9 inhibition + 0.7791 77.91%
CYP2C19 inhibition + 0.6996 69.96%
CYP2D6 inhibition + 0.5611 56.11%
CYP1A2 inhibition + 0.8473 84.73%
CYP2C8 inhibition - 0.7758 77.58%
CYP inhibitory promiscuity + 0.7708 77.08%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4331 43.31%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.8939 89.39%
Skin irritation - 0.8015 80.15%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6806 68.06%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8415 84.15%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8498 84.98%
Acute Oral Toxicity (c) III 0.5483 54.83%
Estrogen receptor binding + 0.8144 81.44%
Androgen receptor binding + 0.6507 65.07%
Thyroid receptor binding + 0.5788 57.88%
Glucocorticoid receptor binding + 0.6952 69.52%
Aromatase binding + 0.6460 64.60%
PPAR gamma + 0.7943 79.43%
Honey bee toxicity - 0.8399 83.99%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9752 97.52%

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
CHEMBL1951 P21397 Monoamine oxidase A 98.38% 91.49%
CHEMBL2581 P07339 Cathepsin D 98.18% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.87% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.25% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.96% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.66% 91.71%
CHEMBL4040 P28482 MAP kinase ERK2 86.70% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.77% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.09% 93.40%
CHEMBL3401 O75469 Pregnane X receptor 84.75% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.46% 96.09%
CHEMBL2535 P11166 Glucose transporter 84.33% 98.75%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.44% 91.38%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.18% 83.10%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.03% 90.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.61% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.47% 93.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.46% 85.14%
CHEMBL255 P29275 Adenosine A2b receptor 82.45% 98.59%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.42% 95.89%
CHEMBL2216739 Q92523 Carnitine O-palmitoyltransferase 1, muscle isoform 82.31% 88.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.12% 97.28%

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 2827
LOTUS LTS0253879
wikiData Q83015003