Crocinervolide

Details

• Internal ID: 8b5864e3-9b5e-4860-a985-ae172bc3da52
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-one
• SMILES (Canonical): CC1(CCC(=O)O1)C=CCC(C)(C=C)O
• SMILES (Isomeric): CC1(CCC(=O)O1)/C=C/CC(C)(C=C)O
• InChI: InChI=1S/C12H18O3/c1-4-11(2,14)7-5-8-12(3)9-6-10(13)15-12/h4-5,8,14H,1,6-7,9H2,2-3H3/b8-5+
• InChI Key: IQMZMJNVLZXNPZ-VMPITWQZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₃
• Molecular Weight: 210.27 g/mol
• Exact Mass: 210.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.97
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 125204-36-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	+	0.8420	84.20%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6038	60.38%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8754	87.54%
OATP1B3 inhibitior	+	0.9119	91.19%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.5443	54.43%
P-glycoprotein inhibitior	-	0.9737	97.37%
P-glycoprotein substrate	-	0.9645	96.45%
CYP3A4 substrate	+	0.5988	59.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8709	87.09%
CYP3A4 inhibition	-	0.7570	75.70%
CYP2C9 inhibition	-	0.9235	92.35%
CYP2C19 inhibition	-	0.8858	88.58%
CYP2D6 inhibition	-	0.9510	95.10%
CYP1A2 inhibition	-	0.7941	79.41%
CYP2C8 inhibition	-	0.8333	83.33%
CYP inhibitory promiscuity	-	0.9734	97.34%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.6717	67.17%
Eye corrosion	-	0.9114	91.14%
Eye irritation	-	0.5437	54.37%
Skin irritation	+	0.6070	60.70%
Skin corrosion	-	0.7866	78.66%
Ames mutagenesis	-	0.7482	74.82%
Human Ether-a-go-go-Related Gene inhibition	-	0.7315	73.15%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5548	55.48%
skin sensitisation	+	0.6248	62.48%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.6544	65.44%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6254	62.54%
Acute Oral Toxicity (c)	III	0.7982	79.82%
Estrogen receptor binding	-	0.8097	80.97%
Androgen receptor binding	-	0.8521	85.21%
Thyroid receptor binding	-	0.7524	75.24%
Glucocorticoid receptor binding	-	0.5829	58.29%
Aromatase binding	-	0.7505	75.05%
PPAR gamma	-	0.7084	70.84%
Honey bee toxicity	-	0.8768	87.68%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8434	84.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.82%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.06%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.93%	90.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.90%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.05%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.16%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.15%	91.07%
CHEMBL2581	P07339	Cathepsin D	83.57%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.42%	96.09%

Plants that contains it

• Conioselinum anthriscoides

Cross-Links

• PubChem: 14413477
• NPASS: NPC216562