Chrysorrhelactone

Details

• Internal ID: 0aff54e3-e40e-47cf-8918-368f2be062d3
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans
• IUPAC Name: (5R)-5,7,7-trimethyl-4,5,6,8-tetrahydroazuleno[5,6-c]furan-1-one
• InChI: InChI=1S/C15H18O2/c1-9-4-11-8-17-14(16)12(11)5-10-6-15(2,3)7-13(9)10/h5,8-9H,4,6-7H2,1-3H3/t9-/m1/s1
• InChI Key: ARXVQLVJQUHCDP-SECBINFHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.51
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.9155	91.55%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.4108	41.08%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9026	90.26%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7727	77.27%
P-glycoprotein inhibitior	-	0.9552	95.52%
P-glycoprotein substrate	-	0.7469	74.69%
CYP3A4 substrate	+	0.5549	55.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8638	86.38%
CYP3A4 inhibition	-	0.9109	91.09%
CYP2C9 inhibition	-	0.7981	79.81%
CYP2C19 inhibition	-	0.6009	60.09%
CYP2D6 inhibition	-	0.9285	92.85%
CYP1A2 inhibition	-	0.5875	58.75%
CYP2C8 inhibition	-	0.8565	85.65%
CYP inhibitory promiscuity	-	0.8837	88.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8717	87.17%
Carcinogenicity (trinary)	Non-required	0.5316	53.16%
Eye corrosion	-	0.9121	91.21%
Eye irritation	+	0.5432	54.32%
Skin irritation	-	0.5466	54.66%
Skin corrosion	-	0.9400	94.00%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7602	76.02%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5573	55.73%
skin sensitisation	+	0.5660	56.60%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7444	74.44%
Acute Oral Toxicity (c)	III	0.7119	71.19%
Estrogen receptor binding	-	0.7651	76.51%
Androgen receptor binding	-	0.6653	66.53%
Thyroid receptor binding	-	0.6200	62.00%
Glucocorticoid receptor binding	-	0.5986	59.86%
Aromatase binding	-	0.7110	71.10%
PPAR gamma	-	0.6524	65.24%
Honey bee toxicity	-	0.8790	87.90%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9946	99.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.64%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.47%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.51%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.17%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.50%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.48%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	83.02%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.77%	97.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.63%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586082
• LOTUS: LTS0051846
• wikiData: Q77498397