(Z)-Isogeranicacid

Details

• Internal ID: 0481273e-8dfb-4d53-9a95-8b6bf34e040d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: (3Z)-3,7-dimethylocta-3,6-dienoic acid
• SMILES (Canonical): CC(=CCC=C(C)CC(=O)O)C
• SMILES (Isomeric): CC(=CC/C=C(/C)\CC(=O)O)C
• InChI: InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5-6H,4,7H2,1-3H3,(H,11,12)/b9-6-
• InChI Key: LYZWBENYAKKYLM-TWGQIWQCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.76
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• SCHEMBL10707467

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.9563	95.63%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5385	53.85%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.9369	93.69%
OATP1B3 inhibitior	+	0.9248	92.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9315	93.15%
P-glycoprotein inhibitior	-	0.9866	98.66%
P-glycoprotein substrate	-	0.9712	97.12%
CYP3A4 substrate	-	0.7401	74.01%
CYP2C9 substrate	+	0.6464	64.64%
CYP2D6 substrate	-	0.8876	88.76%
CYP3A4 inhibition	-	0.9495	94.95%
CYP2C9 inhibition	-	0.9267	92.67%
CYP2C19 inhibition	-	0.9359	93.59%
CYP2D6 inhibition	-	0.9357	93.57%
CYP1A2 inhibition	-	0.8870	88.70%
CYP2C8 inhibition	-	0.9932	99.32%
CYP inhibitory promiscuity	-	0.9441	94.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5568	55.68%
Carcinogenicity (trinary)	Non-required	0.6952	69.52%
Eye corrosion	+	0.8359	83.59%
Eye irritation	+	0.9865	98.65%
Skin irritation	+	0.7991	79.91%
Skin corrosion	+	0.5522	55.22%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6507	65.07%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5000	50.00%
skin sensitisation	+	0.7608	76.08%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.8483	84.83%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.5910	59.10%
Acute Oral Toxicity (c)	III	0.9135	91.35%
Estrogen receptor binding	-	0.9790	97.90%
Androgen receptor binding	-	0.9429	94.29%
Thyroid receptor binding	-	0.8848	88.48%
Glucocorticoid receptor binding	-	0.9041	90.41%
Aromatase binding	-	0.9365	93.65%
PPAR gamma	-	0.8103	81.03%
Honey bee toxicity	-	0.9693	96.93%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.9393	93.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	94.07%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	90.76%	90.17%
CHEMBL2581	P07339	Cathepsin D	90.63%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.99%	96.09%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	86.84%	87.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.50%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.18%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	82.98%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.56%	94.45%

Plants that contains it

• Conioselinum smithii
• Laggera tomentosa
• Zieria granulata

Cross-Links

• PubChem: 15109116
• NPASS: NPC256737
• LOTUS: LTS0199874
• wikiData: Q105159703