(-)-Rel-acora-2,4(14),8-trien-15-oic acid

Details

• Internal ID: 83e60d5b-cbd5-4311-8fed-c7e02ee4c383
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: (1R,5S)-4-methylidene-1-propan-2-ylspiro[4.5]deca-2,8-diene-8-carboxylic acid
• SMILES (Canonical): CC(C)C1C=CC(=C)C12CCC(=CC2)C(=O)O
• SMILES (Isomeric): CC(C)[C@@H]1C=CC(=C)[C@]12CCC(=CC2)C(=O)O
• InChI: InChI=1S/C15H20O2/c1-10(2)13-5-4-11(3)15(13)8-6-12(7-9-15)14(16)17/h4-6,10,13H,3,7-9H2,1-2H3,(H,16,17)/t13-,15-/m0/s1
• InChI Key: NNQORNHPOYUTFB-ZFWWWQNUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.57
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• (-)-rel-acora-2,4(14),8-trien-15-oic acid
• CHEMBL1689208
• Q27138308

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	+	0.7051	70.51%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5948	59.48%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9380	93.80%
OATP1B3 inhibitior	-	0.2234	22.34%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8042	80.42%
P-glycoprotein inhibitior	-	0.9601	96.01%
P-glycoprotein substrate	-	0.8987	89.87%
CYP3A4 substrate	-	0.5161	51.61%
CYP2C9 substrate	-	0.7760	77.60%
CYP2D6 substrate	-	0.9094	90.94%
CYP3A4 inhibition	-	0.9081	90.81%
CYP2C9 inhibition	-	0.6952	69.52%
CYP2C19 inhibition	-	0.7624	76.24%
CYP2D6 inhibition	-	0.9380	93.80%
CYP1A2 inhibition	-	0.8810	88.10%
CYP2C8 inhibition	-	0.9332	93.32%
CYP inhibitory promiscuity	-	0.9374	93.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.5701	57.01%
Eye corrosion	-	0.8455	84.55%
Eye irritation	+	0.5619	56.19%
Skin irritation	-	0.5373	53.73%
Skin corrosion	-	0.9857	98.57%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5760	57.60%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5835	58.35%
skin sensitisation	+	0.8406	84.06%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5034	50.34%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7932	79.32%
Acute Oral Toxicity (c)	III	0.7420	74.20%
Estrogen receptor binding	-	0.8121	81.21%
Androgen receptor binding	-	0.5198	51.98%
Thyroid receptor binding	-	0.7036	70.36%
Glucocorticoid receptor binding	-	0.5892	58.92%
Aromatase binding	-	0.5548	55.48%
PPAR gamma	-	0.6334	63.34%
Honey bee toxicity	-	0.8787	87.87%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9927	99.27%

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	95.94%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.00%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.19%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.12%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.78%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.55%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.79%	94.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.74%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.62%	94.45%
CHEMBL5028	O14672	ADAM10	80.72%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.49%	93.56%

Plants that contains it

• Metasequoia glyptostroboides

Cross-Links

• PubChem: 51040470
• NPASS: NPC169095
• LOTUS: LTS0202927
• wikiData: Q27138308