5-Epinorcembrene

Details

• Internal ID: 56b3d988-e5bb-4c48-9ae7-0c0723190888
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (1S,3R,9S,13S)-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione
• InChI: InChI=1S/C19H24O5/c1-11(2)12-4-5-13-7-15(23-18(13)22)9-19(3)10-16(21)17(24-19)8-14(20)6-12/h7,12,15,17H,1,4-6,8-10H2,2-3H3/t12-,15-,17-,19-/m0/s1
• InChI Key: FDEJGIMXMYCYBJ-SXNHZJKMSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₅
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.16237386 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.68
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• CHEMBL1094866
• DTXSID801109257
• (1S,3R,9S,13S)-1-Methyl-9-(1-methylethenyl)-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione
• 208259-79-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9880	98.80%
Caco-2	+	0.5077	50.77%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7037	70.37%
OATP2B1 inhibitior	-	0.8616	86.16%
OATP1B1 inhibitior	+	0.8789	87.89%
OATP1B3 inhibitior	+	0.8773	87.73%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.6301	63.01%
P-glycoprotein inhibitior	-	0.6823	68.23%
P-glycoprotein substrate	-	0.7267	72.67%
CYP3A4 substrate	+	0.5971	59.71%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.8984	89.84%
CYP3A4 inhibition	-	0.8220	82.20%
CYP2C9 inhibition	-	0.8874	88.74%
CYP2C19 inhibition	-	0.9193	91.93%
CYP2D6 inhibition	-	0.9336	93.36%
CYP1A2 inhibition	+	0.6213	62.13%
CYP2C8 inhibition	-	0.6496	64.96%
CYP inhibitory promiscuity	-	0.9643	96.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5202	52.02%
Eye corrosion	-	0.9581	95.81%
Eye irritation	-	0.8678	86.78%
Skin irritation	-	0.5116	51.16%
Skin corrosion	-	0.8486	84.86%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5426	54.26%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5158	51.58%
skin sensitisation	-	0.7717	77.17%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.6941	69.41%
Acute Oral Toxicity (c)	III	0.5430	54.30%
Estrogen receptor binding	+	0.5429	54.29%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5534	55.34%
Glucocorticoid receptor binding	+	0.6428	64.28%
Aromatase binding	-	0.5286	52.86%
PPAR gamma	+	0.5912	59.12%
Honey bee toxicity	-	0.8233	82.33%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9847	98.47%

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	98.09%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.00%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.34%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.18%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.25%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.40%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.50%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.37%	86.33%
CHEMBL1902	P62942	FK506-binding protein 1A	83.30%	97.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.10%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.64%	95.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.40%	97.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21635775
• LOTUS: LTS0119829
• wikiData: Q104993549