Hinokiic acid

Details

• Internal ID: c8005904-49c7-4285-8958-1d3975d78eef
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1aR,4aS,8aS)-4a,8,8-trimethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene-2-carboxylic acid
• SMILES (Canonical): CC1(CCCC2(C13CC3C(=CC2)C(=O)O)C)C
• SMILES (Isomeric): C[C@@]12CCCC([C@@]13C[C@H]3C(=CC2)C(=O)O)(C)C
• InChI: InChI=1S/C15H22O2/c1-13(2)6-4-7-14(3)8-5-10(12(16)17)11-9-15(11,13)14/h5,11H,4,6-9H2,1-3H3,(H,16,17)/t11-,14-,15-/m0/s1
• InChI Key: QATLFHOGPLMQHU-CQDKDKBSSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.62
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• MLS001143538
• CHEMBL2373695
• HMS2268E10
• SMR001215721

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.8082	80.82%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4360	43.60%
OATP2B1 inhibitior	-	0.8466	84.66%
OATP1B1 inhibitior	+	0.9088	90.88%
OATP1B3 inhibitior	-	0.2251	22.51%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8447	84.47%
P-glycoprotein inhibitior	-	0.9439	94.39%
P-glycoprotein substrate	-	0.9030	90.30%
CYP3A4 substrate	-	0.5058	50.58%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.9104	91.04%
CYP3A4 inhibition	-	0.9389	93.89%
CYP2C9 inhibition	+	0.5186	51.86%
CYP2C19 inhibition	+	0.6641	66.41%
CYP2D6 inhibition	-	0.8978	89.78%
CYP1A2 inhibition	-	0.7762	77.62%
CYP2C8 inhibition	-	0.9240	92.40%
CYP inhibitory promiscuity	-	0.8382	83.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6473	64.73%
Eye corrosion	-	0.9805	98.05%
Eye irritation	+	0.7335	73.35%
Skin irritation	-	0.5484	54.84%
Skin corrosion	-	0.9729	97.29%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7363	73.63%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.6588	65.88%
skin sensitisation	+	0.7049	70.49%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6385	63.85%
Acute Oral Toxicity (c)	III	0.7958	79.58%
Estrogen receptor binding	-	0.6054	60.54%
Androgen receptor binding	+	0.5397	53.97%
Thyroid receptor binding	-	0.7495	74.95%
Glucocorticoid receptor binding	-	0.6488	64.88%
Aromatase binding	-	0.7387	73.87%
PPAR gamma	-	0.6085	60.85%
Honey bee toxicity	-	0.9281	92.81%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.62%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.62%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.21%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.81%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.25%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	85.10%	90.17%
CHEMBL4208	P20618	Proteasome component C5	82.44%	90.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.66%	100.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.51%	94.42%

Plants that contains it

• Chamaecyparis formosensis
• Chamaecyparis obtusa
• Juniperus californica
• Juniperus chinensis
• Juniperus osteosperma

Cross-Links

• PubChem: 12310495
• LOTUS: LTS0119392
• wikiData: Q105217593