Valerenal

Details

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Internal ID 29f28595-dac0-415d-968a-8fdc1dc65886
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enal
SMILES (Canonical) CC1CCC(C2=C(CCC12)C)C=C(C)C=O
SMILES (Isomeric) C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C=O
InChI InChI=1S/C15H22O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8-9,11,13-14H,4-7H2,1-3H3/b10-8+/t11-,13+,14-/m1/s1
InChI Key RJZWGDPBGWGJNU-MTXIQXFFSA-N
Popularity 17 references in papers

Physical and Chemical Properties

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Molecular Formula C15H22O
Molecular Weight 218.33 g/mol
Exact Mass 218.167065321 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.90
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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4176-16-3
(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enal
Valeneral
2-Propenal, 3-(2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl)-2-methyl-, (4S-(4alpha(E),7beta,7aalpha))-
VALERENAL(P)
SCHEMBL399594
CHEBI:166676
DTXSID201318686
LMPR0103040001
LS-123222
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Valerenal

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 + 0.9248 92.48%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.5171 51.71%
OATP2B1 inhibitior - 0.8515 85.15%
OATP1B1 inhibitior + 0.8891 88.91%
OATP1B3 inhibitior + 0.9573 95.73%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.7713 77.13%
P-glycoprotein inhibitior - 0.9481 94.81%
P-glycoprotein substrate - 0.8773 87.73%
CYP3A4 substrate + 0.5234 52.34%
CYP2C9 substrate - 0.8062 80.62%
CYP2D6 substrate - 0.8279 82.79%
CYP3A4 inhibition - 0.9330 93.30%
CYP2C9 inhibition - 0.7780 77.80%
CYP2C19 inhibition - 0.7315 73.15%
CYP2D6 inhibition - 0.9375 93.75%
CYP1A2 inhibition - 0.6069 60.69%
CYP2C8 inhibition - 0.8670 86.70%
CYP inhibitory promiscuity - 0.7302 73.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5144 51.44%
Eye corrosion - 0.8082 80.82%
Eye irritation - 0.8974 89.74%
Skin irritation + 0.5594 55.94%
Skin corrosion - 0.9815 98.15%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7086 70.86%
Micronuclear - 0.9900 99.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation + 0.9039 90.39%
Respiratory toxicity - 0.7111 71.11%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.7537 75.37%
Acute Oral Toxicity (c) III 0.6971 69.71%
Estrogen receptor binding - 0.9280 92.80%
Androgen receptor binding - 0.6724 67.24%
Thyroid receptor binding - 0.7643 76.43%
Glucocorticoid receptor binding - 0.8245 82.45%
Aromatase binding - 0.8100 81.00%
PPAR gamma - 0.7392 73.92%
Honey bee toxicity - 0.9087 90.87%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9936 99.36%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.58% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.14% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.83% 91.11%
CHEMBL2581 P07339 Cathepsin D 84.77% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.75% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.40% 95.89%

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.
Cymbopogon flexuosus
Nardostachys jatamansi
Rhododendron groenlandicum
Valeriana officinalis
Valeriana wolgensis

Cross-Links

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PubChem 6440942
NPASS NPC195745
LOTUS LTS0276124
wikiData Q76386786