Valerenate

Details

• Internal ID: 89426be1-cf73-402f-a48f-e5a9d9673a8f
• 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-enoate
• SMILES (Canonical): CC1CCC(C2=C(CCC12)C)C=C(C)C(=O)[O-]
• SMILES (Isomeric): C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)[O-]
• InChI: InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/p-1/b11-8+/t9-,12+,13-/m1/s1
• InChI Key: FEBNTWHYQKGEIQ-SUKRRCERSA-M
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁O₂-
• Molecular Weight: 233.33 g/mol
• Exact Mass: 233.154154908 g/mol
• Topological Polar Surface Area (TPSA): 40.10 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• CHEBI:68626
• Q27137055
• (2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylate
• (2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	+	0.8991	89.91%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Plasma membrane	0.5206	52.06%
OATP2B1 inhibitior	-	0.8495	84.95%
OATP1B1 inhibitior	+	0.8912	89.12%
OATP1B3 inhibitior	+	0.9113	91.13%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8634	86.34%
P-glycoprotein inhibitior	-	0.9174	91.74%
P-glycoprotein substrate	-	0.9142	91.42%
CYP3A4 substrate	+	0.5177	51.77%
CYP2C9 substrate	-	0.5818	58.18%
CYP2D6 substrate	-	0.8896	88.96%
CYP3A4 inhibition	-	0.9219	92.19%
CYP2C9 inhibition	-	0.7506	75.06%
CYP2C19 inhibition	-	0.6863	68.63%
CYP2D6 inhibition	-	0.9208	92.08%
CYP1A2 inhibition	-	0.6484	64.84%
CYP2C8 inhibition	-	0.7800	78.00%
CYP inhibitory promiscuity	-	0.8612	86.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5765	57.65%
Eye corrosion	-	0.8709	87.09%
Eye irritation	-	0.8409	84.09%
Skin irritation	-	0.5429	54.29%
Skin corrosion	-	0.9846	98.46%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5682	56.82%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.8302	83.02%
skin sensitisation	+	0.5276	52.76%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7729	77.29%
Acute Oral Toxicity (c)	III	0.8014	80.14%
Estrogen receptor binding	-	0.9202	92.02%
Androgen receptor binding	-	0.5204	52.04%
Thyroid receptor binding	-	0.6484	64.84%
Glucocorticoid receptor binding	-	0.7422	74.22%
Aromatase binding	-	0.6988	69.88%
PPAR gamma	-	0.5765	57.65%
Honey bee toxicity	-	0.8874	88.74%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9966	99.66%

Targets

Proven Targets:

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	93.08%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.32%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.95%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.93%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.47%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.91%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.34%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 51548329
• NPASS: NPC81908