rabdokunmin A

Details

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Internal ID bb0e2c10-d3b6-4266-9aa8-99e1c77c6943
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name [(1R,2R,4R,9R,10S,11R,12R,13R,16R)-2,11,12-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILES (Canonical) CC(=O)OC1C2C(C(C3C1(C(CC4C3(CCCC4(C)C)C)O)C(=O)C2=C)O)O
SMILES (Isomeric) CC(=O)O[C@@H]1[C@H]2[C@H]([C@@H]([C@@H]3[C@]1([C@@H](C[C@H]4[C@]3(CCCC4(C)C)C)O)C(=O)C2=C)O)O
InChI InChI=1S/C22H32O6/c1-10-14-15(25)16(26)17-21(5)8-6-7-20(3,4)12(21)9-13(24)22(17,18(10)27)19(14)28-11(2)23/h12-17,19,24-26H,1,6-9H2,2-5H3/t12-,13-,14-,15-,16+,17+,19-,21-,22-/m1/s1
InChI Key LRAPSEMSDUSGKJ-ZNOXZNBMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H32O6
Molecular Weight 392.50 g/mol
Exact Mass 392.21988874 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.61
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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CHEMBL564723

2D Structure

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2D Structure of rabdokunmin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9718 97.18%
Caco-2 - 0.6858 68.58%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7640 76.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8895 88.95%
OATP1B3 inhibitior - 0.2230 22.30%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.9084 90.84%
P-glycoprotein inhibitior - 0.7153 71.53%
P-glycoprotein substrate - 0.7779 77.79%
CYP3A4 substrate + 0.6475 64.75%
CYP2C9 substrate - 0.7953 79.53%
CYP2D6 substrate - 0.8725 87.25%
CYP3A4 inhibition - 0.7624 76.24%
CYP2C9 inhibition - 0.6880 68.80%
CYP2C19 inhibition - 0.7428 74.28%
CYP2D6 inhibition - 0.9481 94.81%
CYP1A2 inhibition - 0.6661 66.61%
CYP2C8 inhibition + 0.4839 48.39%
CYP inhibitory promiscuity - 0.9629 96.29%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6410 64.10%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9086 90.86%
Skin irritation + 0.6233 62.33%
Skin corrosion - 0.9336 93.36%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6695 66.95%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.7409 74.09%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.7170 71.70%
Acute Oral Toxicity (c) I 0.5796 57.96%
Estrogen receptor binding + 0.7224 72.24%
Androgen receptor binding + 0.6043 60.43%
Thyroid receptor binding + 0.5439 54.39%
Glucocorticoid receptor binding + 0.6667 66.67%
Aromatase binding + 0.6778 67.78%
PPAR gamma + 0.5731 57.31%
Honey bee toxicity - 0.7009 70.09%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 1.0000 100.00%

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 96.52% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.73% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.36% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.03% 96.38%
CHEMBL2581 P07339 Cathepsin D 90.84% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.99% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 87.42% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.05% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.96% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.27% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.16% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.54% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.25% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.15% 93.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.68% 82.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.30% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.11% 91.07%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 80.64% 100.00%

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.
Isodon interruptus
Isodon scoparius
Isodon wikstroemioides

Cross-Links

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PubChem 14563758
NPASS NPC231278
ChEMBL CHEMBL564723
LOTUS LTS0000324
wikiData Q104400291