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Radarin 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 b86ab8e7-3850-49f3-bf54-59b66b6745d5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name 3-[[(1S,2R,4aR,4bS,7S,8R,8aS,10aR)-7-hydroxy-1,2,4a,8,8a-pentamethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl]-1H-indol-6-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H41NO2/c1-17-10-12-27(4)24-9-8-23(31)18(2)26(24,3)13-11-25(27)28(17,5)15-19-16-29-22-14-20(30)6-7-21(19)22/h6-7,14,16-18,23-25,29-31H,8-13,15H2,1-5H3/t17-,18+,23+,24-,25+,26-,27+,28+/m1/s1
InChI Key NWKNHNUJGTXAFZ-ADWYLOCUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H41NO2
Molecular Weight 423.60 g/mol
Exact Mass 423.313729551 g/mol
Topological Polar Surface Area (TPSA) 56.30 Ų
XlogP 7.60
Atomic LogP (AlogP) 6.68
H-Bond Acceptor 2
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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SCHEMBL9596220
CHEBI:208007
3-[[(1S,2R,4aR,4bS,7S,8R,8aS,10aR)-7-hydroxy-1,2,4a,8,8a-pentamethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl]-1H-indol-6-ol

2D Structure

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2D Structure of Radarin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9958 99.58%
Caco-2 - 0.5686 56.86%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4870 48.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8890 88.90%
OATP1B3 inhibitior + 0.9397 93.97%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8568 85.68%
P-glycoprotein inhibitior - 0.5469 54.69%
P-glycoprotein substrate + 0.5973 59.73%
CYP3A4 substrate + 0.6642 66.42%
CYP2C9 substrate - 0.7641 76.41%
CYP2D6 substrate - 0.6828 68.28%
CYP3A4 inhibition + 0.6393 63.93%
CYP2C9 inhibition - 0.7375 73.75%
CYP2C19 inhibition + 0.5618 56.18%
CYP2D6 inhibition - 0.7932 79.32%
CYP1A2 inhibition + 0.6861 68.61%
CYP2C8 inhibition + 0.5991 59.91%
CYP inhibitory promiscuity + 0.7796 77.96%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5241 52.41%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9661 96.61%
Skin irritation - 0.7541 75.41%
Skin corrosion - 0.9116 91.16%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8469 84.69%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.7226 72.26%
skin sensitisation - 0.8318 83.18%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8416 84.16%
Acute Oral Toxicity (c) III 0.6520 65.20%
Estrogen receptor binding + 0.8604 86.04%
Androgen receptor binding + 0.6495 64.95%
Thyroid receptor binding + 0.8080 80.80%
Glucocorticoid receptor binding + 0.7563 75.63%
Aromatase binding + 0.8090 80.90%
PPAR gamma + 0.5583 55.83%
Honey bee toxicity - 0.8328 83.28%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.9235 92.35%

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 99.34% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.86% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 94.85% 94.75%
CHEMBL1951 P21397 Monoamine oxidase A 94.70% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.63% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.98% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.45% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.81% 92.94%
CHEMBL1914 P06276 Butyrylcholinesterase 91.00% 95.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.75% 89.62%
CHEMBL2996 Q05655 Protein kinase C delta 90.28% 97.79%
CHEMBL325 Q13547 Histone deacetylase 1 89.78% 95.92%
CHEMBL242 Q92731 Estrogen receptor beta 89.74% 98.35%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.33% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.15% 93.99%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.57% 88.56%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 86.57% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.32% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.92% 95.56%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 85.11% 82.86%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.29% 100.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.39% 91.79%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.23% 95.56%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 83.07% 85.49%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.80% 97.25%
CHEMBL3085 P43003 Excitatory amino acid transporter 1 81.31% 94.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.57% 92.62%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.54% 90.08%
CHEMBL2916 O14746 Telomerase reverse transcriptase 80.00% 90.00%

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 21610066
LOTUS LTS0098084
wikiData Q105186652