Strictic acid

Details

• Internal ID: d4596114-1162-4e35-9ef2-9ded14ce87ff
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: (1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid
• SMILES (Canonical): CC1CCC(=C)C(=CC=CCC1(C)CCC2=COC=C2)C(=O)O
• SMILES (Isomeric): C[C@@H]1CCC(=C)/C(=C\C=C/C[C@@]1(C)CCC2=COC=C2)/C(=O)O
• InChI: InChI=1S/C20H26O3/c1-15-7-8-16(2)20(3,12-9-17-10-13-23-14-17)11-5-4-6-18(15)19(21)22/h4-6,10,13-14,16H,1,7-9,11-12H2,2-3H3,(H,21,22)/b5-4-,18-6+/t16-,20+/m1/s1
• InChI Key: PHJADXZUQNOLEH-VEUUUYJLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₃
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.18819469 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.16
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• NSC688240
• MEGxp0_001691
• CHEMBL1973570
• ACon1_002116
• NSC-688240
• NCGC00179815-01
• BRD-K46393187-001-01-3
• 56317-16-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9869	98.69%
Caco-2	+	0.6283	62.83%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5015	50.15%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.7328	73.28%
OATP1B3 inhibitior	+	0.8818	88.18%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.4726	47.26%
P-glycoprotein inhibitior	-	0.8512	85.12%
P-glycoprotein substrate	-	0.6771	67.71%
CYP3A4 substrate	+	0.6254	62.54%
CYP2C9 substrate	-	0.5844	58.44%
CYP2D6 substrate	-	0.9046	90.46%
CYP3A4 inhibition	-	0.5784	57.84%
CYP2C9 inhibition	-	0.7446	74.46%
CYP2C19 inhibition	-	0.6990	69.90%
CYP2D6 inhibition	-	0.9080	90.80%
CYP1A2 inhibition	+	0.6048	60.48%
CYP2C8 inhibition	+	0.6126	61.26%
CYP inhibitory promiscuity	-	0.6712	67.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8128	81.28%
Carcinogenicity (trinary)	Non-required	0.6002	60.02%
Eye corrosion	-	0.9543	95.43%
Eye irritation	-	0.9729	97.29%
Skin irritation	-	0.5595	55.95%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8054	80.54%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.5065	50.65%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7476	74.76%
Acute Oral Toxicity (c)	III	0.6313	63.13%
Estrogen receptor binding	+	0.6635	66.35%
Androgen receptor binding	-	0.4933	49.33%
Thyroid receptor binding	-	0.5546	55.46%
Glucocorticoid receptor binding	-	0.4744	47.44%
Aromatase binding	+	0.8414	84.14%
PPAR gamma	+	0.7284	72.84%
Honey bee toxicity	-	0.8937	89.37%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
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
CHEMBL4040	P28482	MAP kinase ERK2	98.43%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.29%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.41%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.20%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.04%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.63%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.20%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.82%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.76%	99.17%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.42%	89.05%
CHEMBL221	P23219	Cyclooxygenase-1	80.12%	90.17%

Plants that contains it

• Croton megistocarpus
• Diplostephium meyenii
• Dodonaea viscosa
• Grangea maderaspatana
• Microglossa pyrifolia
• Nidorella ivifolia
• Pulicaria glutinosa
• Sophora mollis

Cross-Links

• PubChem: 5469447
• NPASS: NPC243269
• LOTUS: LTS0265660
• wikiData: Q104395969