(6R,8E)-3,6-dimethyl-10-methylidene-5,6,7,11-tetrahydrocyclodeca[b]furan-4-one

Details

• Internal ID: b7ba9a26-fe73-4bc8-bba4-0d5e007ef3c8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (6R,8E)-3,6-dimethyl-10-methylidene-5,6,7,11-tetrahydrocyclodeca[b]furan-4-one
• SMILES (Canonical): CC1CC=CC(=C)CC2=C(C(=CO2)C)C(=O)C1
• SMILES (Isomeric): C[C@@H]1C/C=C/C(=C)CC2=C(C(=CO2)C)C(=O)C1
• InChI: InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h4,6,9-10H,2,5,7-8H2,1,3H3/b6-4+/t10-/m1/s1
• InChI Key: KIOIOKFCSBQUGC-DFVUYQKZSA-N
• Popularity: 0 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): 30.20 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.86
• 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	+	1.0000	100.00%
Caco-2	+	0.8505	85.05%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.3956	39.56%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.9088	90.88%
OATP1B3 inhibitior	+	0.9515	95.15%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.4684	46.84%
P-glycoprotein inhibitior	-	0.9206	92.06%
P-glycoprotein substrate	-	0.8648	86.48%
CYP3A4 substrate	-	0.5155	51.55%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.8421	84.21%
CYP3A4 inhibition	-	0.8396	83.96%
CYP2C9 inhibition	-	0.7679	76.79%
CYP2C19 inhibition	+	0.5599	55.99%
CYP2D6 inhibition	-	0.9186	91.86%
CYP1A2 inhibition	+	0.7052	70.52%
CYP2C8 inhibition	-	0.8139	81.39%
CYP inhibitory promiscuity	-	0.5645	56.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.4870	48.70%
Eye corrosion	-	0.8749	87.49%
Eye irritation	-	0.6909	69.09%
Skin irritation	-	0.6373	63.73%
Skin corrosion	-	0.9396	93.96%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5994	59.94%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	+	0.7228	72.28%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.4656	46.56%
Acute Oral Toxicity (c)	III	0.6146	61.46%
Estrogen receptor binding	-	0.8259	82.59%
Androgen receptor binding	-	0.4933	49.33%
Thyroid receptor binding	-	0.5494	54.94%
Glucocorticoid receptor binding	+	0.5504	55.04%
Aromatase binding	-	0.5561	55.61%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8374	83.74%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9320	93.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.63%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	91.16%	86.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.07%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.25%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.46%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.92%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.81%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.76%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.85%	90.71%

Plants that contains it

• Commiphora kataf
• Commiphora sphaerocarpa

Cross-Links

• PubChem: 163191001
• LOTUS: LTS0028523
• wikiData: Q105141621