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(+/-)-epocarbazolin 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 c43b0c04-232b-420e-8b8d-ccbd8c544363
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name 4-(hydroxymethyl)-7-methyl-8-[3-methyl-3-(3-methylpentyl)oxiran-2-yl]-9H-carbazole-1,6-diol
SMILES (Canonical) CCC(C)CCC1(C(O1)C2=C3C(=CC(=C2C)O)C4=C(C=CC(=C4N3)O)CO)C
SMILES (Isomeric) CCC(C)CCC1(C(O1)C2=C3C(=CC(=C2C)O)C4=C(C=CC(=C4N3)O)CO)C
InChI InChI=1S/C23H29NO4/c1-5-12(2)8-9-23(4)22(28-23)18-13(3)17(27)10-15-19-14(11-25)6-7-16(26)21(19)24-20(15)18/h6-7,10,12,22,24-27H,5,8-9,11H2,1-4H3
InChI Key MBSCZZAHNJORIK-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C23H29NO4
Molecular Weight 383.50 g/mol
Exact Mass 383.20965841 g/mol
Topological Polar Surface Area (TPSA) 89.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.19
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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RefChem:67581
(+/-)-epocarbazolin B
4-(hydroxymethyl)-7-methyl-8-[3-methyl-3-(3-methylpentyl)oxiran-2-yl]-9H-carbazole-1,6-diol
DTXSID40932977
CHEBI:198962

2D Structure

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2D Structure of (+/-)-epocarbazolin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9693 96.93%
Caco-2 + 0.5195 51.95%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6016 60.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8661 86.61%
OATP1B3 inhibitior + 0.9336 93.36%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9114 91.14%
P-glycoprotein inhibitior - 0.5984 59.84%
P-glycoprotein substrate + 0.5796 57.96%
CYP3A4 substrate + 0.6398 63.98%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.6930 69.30%
CYP3A4 inhibition + 0.6017 60.17%
CYP2C9 inhibition - 0.6725 67.25%
CYP2C19 inhibition - 0.6044 60.44%
CYP2D6 inhibition - 0.8607 86.07%
CYP1A2 inhibition + 0.5088 50.88%
CYP2C8 inhibition + 0.5437 54.37%
CYP inhibitory promiscuity + 0.7424 74.24%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5533 55.33%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.7922 79.22%
Skin irritation - 0.7931 79.31%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4230 42.30%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.6603 66.03%
skin sensitisation - 0.8422 84.22%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.9336 93.36%
Acute Oral Toxicity (c) III 0.6226 62.26%
Estrogen receptor binding + 0.8649 86.49%
Androgen receptor binding + 0.8229 82.29%
Thyroid receptor binding + 0.7515 75.15%
Glucocorticoid receptor binding + 0.8927 89.27%
Aromatase binding + 0.8295 82.95%
PPAR gamma + 0.7584 75.84%
Honey bee toxicity - 0.8836 88.36%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9339 93.39%

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 99.45% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.99% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.64% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.09% 93.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.03% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 95.09% 94.75%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 94.29% 91.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.17% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.32% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.99% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.51% 89.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.22% 88.56%
CHEMBL2996 Q05655 Protein kinase C delta 87.74% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.36% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.89% 90.08%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.73% 99.15%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.99% 89.62%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 85.07% 91.79%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.04% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.03% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.04% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.96% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.30% 94.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 83.15% 97.56%
CHEMBL255 P29275 Adenosine A2b receptor 82.15% 98.59%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.37% 95.56%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.72% 97.28%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.08% 92.68%

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 192366
LOTUS LTS0181143
wikiData Q75063908