Isopimaradienal

Details

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Internal ID 28fdf753-971d-4fd5-88dc-e2b86ca74993
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (1R,4aR,4bS,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
SMILES (Canonical) CC1(CCC2C(=CCC3C2(CCCC3(C)C=O)C)C1)C=C
SMILES (Isomeric) C[C@@]1(CC[C@H]2C(=CCC3[C@@]2(CCC[C@@]3(C)C=O)C)C1)C=C
InChI InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17?,18-,19-,20+/m0/s1
InChI Key NLLZQKHFTCHPED-KEGXSBDUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30O
Molecular Weight 286.50 g/mol
Exact Mass 286.229665576 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.32
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Isopimaradienal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9960 99.60%
Caco-2 + 0.8090 80.90%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Lysosomes 0.5253 52.53%
OATP2B1 inhibitior - 0.8557 85.57%
OATP1B1 inhibitior + 0.8921 89.21%
OATP1B3 inhibitior + 0.8860 88.60%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7650 76.50%
P-glycoprotein inhibitior - 0.7855 78.55%
P-glycoprotein substrate - 0.8411 84.11%
CYP3A4 substrate + 0.5919 59.19%
CYP2C9 substrate - 0.7657 76.57%
CYP2D6 substrate - 0.7198 71.98%
CYP3A4 inhibition - 0.8286 82.86%
CYP2C9 inhibition - 0.5230 52.30%
CYP2C19 inhibition + 0.5418 54.18%
CYP2D6 inhibition - 0.9299 92.99%
CYP1A2 inhibition - 0.7714 77.14%
CYP2C8 inhibition - 0.7403 74.03%
CYP inhibitory promiscuity - 0.7071 70.71%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5197 51.97%
Eye corrosion - 0.9325 93.25%
Eye irritation - 0.8541 85.41%
Skin irritation - 0.6323 63.23%
Skin corrosion - 0.9742 97.42%
Ames mutagenesis - 0.6370 63.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7423 74.23%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.5209 52.09%
skin sensitisation + 0.7750 77.50%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity - 0.5333 53.33%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity + 0.5636 56.36%
Acute Oral Toxicity (c) III 0.8419 84.19%
Estrogen receptor binding + 0.5727 57.27%
Androgen receptor binding + 0.6345 63.45%
Thyroid receptor binding + 0.6007 60.07%
Glucocorticoid receptor binding + 0.6112 61.12%
Aromatase binding - 0.5573 55.73%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.8117 81.17%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5800 58.00%
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 93.27% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.13% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.38% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.21% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.70% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.14% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.87% 94.45%
CHEMBL2664 P23526 Adenosylhomocysteinase 85.70% 86.67%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.06% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 82.39% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.91% 97.09%

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.
Salvia caespitosa

Cross-Links

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PubChem 25202521
LOTUS LTS0163858
wikiData Q105181418