Radarin C

Details

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Internal ID f876ea2a-2527-4989-8f41-fd6b89726033
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name (1R,4aS,4bR,7R,8S,8aR,10aS)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one
SMILES (Canonical) CC1CCC2(C3CCC(=O)C(C3(CCC2C1(C)CC4=CNC5=CC=CC=C54)C)C)C
SMILES (Isomeric) C[C@@H]1CC[C@]2([C@@H]3CCC(=O)[C@@H]([C@]3(CC[C@@H]2[C@@]1(C)CC4=CNC5=CC=CC=C54)C)C)C
InChI InChI=1S/C28H39NO/c1-18-12-14-27(4)24-11-10-23(30)19(2)26(24,3)15-13-25(27)28(18,5)16-20-17-29-22-9-7-6-8-21(20)22/h6-9,17-19,24-25,29H,10-16H2,1-5H3/t18-,19+,24-,25+,26-,27+,28+/m1/s1
InChI Key ZEETTZHRLKVSNU-PNZHDMLZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H39NO
Molecular Weight 405.60 g/mol
Exact Mass 405.303164868 g/mol
Topological Polar Surface Area (TPSA) 32.90 Ų
XlogP 7.70
Atomic LogP (AlogP) 7.18
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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SCHEMBL9596792

2D Structure

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2D Structure of Radarin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5604 56.04%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.5053 50.53%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9222 92.22%
OATP1B3 inhibitior + 0.9509 95.09%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9703 97.03%
P-glycoprotein inhibitior + 0.6734 67.34%
P-glycoprotein substrate - 0.6776 67.76%
CYP3A4 substrate + 0.7139 71.39%
CYP2C9 substrate - 0.7818 78.18%
CYP2D6 substrate - 0.7096 70.96%
CYP3A4 inhibition + 0.7271 72.71%
CYP2C9 inhibition - 0.6704 67.04%
CYP2C19 inhibition + 0.6480 64.80%
CYP2D6 inhibition - 0.8244 82.44%
CYP1A2 inhibition + 0.5999 59.99%
CYP2C8 inhibition - 0.6908 69.08%
CYP inhibitory promiscuity + 0.6929 69.29%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6026 60.26%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9654 96.54%
Skin irritation - 0.7025 70.25%
Skin corrosion - 0.8929 89.29%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8974 89.74%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.6827 68.27%
skin sensitisation - 0.7654 76.54%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6232 62.32%
Acute Oral Toxicity (c) III 0.6680 66.80%
Estrogen receptor binding + 0.8816 88.16%
Androgen receptor binding + 0.5790 57.90%
Thyroid receptor binding + 0.8092 80.92%
Glucocorticoid receptor binding + 0.7836 78.36%
Aromatase binding + 0.7699 76.99%
PPAR gamma - 0.4909 49.09%
Honey bee toxicity - 0.8317 83.17%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9591 95.91%

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 98.32% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.83% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 95.59% 94.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.00% 93.99%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.84% 88.56%
CHEMBL2581 P07339 Cathepsin D 93.43% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.71% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.40% 97.25%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 89.58% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.57% 90.08%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 89.10% 92.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.62% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.82% 92.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.64% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.08% 97.64%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.98% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.71% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.38% 99.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.12% 95.71%
CHEMBL255 P29275 Adenosine A2b receptor 81.61% 98.59%
CHEMBL2996 Q05655 Protein kinase C delta 80.79% 97.79%
CHEMBL3524 P56524 Histone deacetylase 4 80.27% 92.97%

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 21610067
LOTUS LTS0229037
wikiData Q77559591