Globiferin

Details

• Internal ID: 4a71252b-52ff-4a33-acba-c590b12698fa
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: (6E,10Z)-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulene-1,4-dione
• SMILES (Canonical): CC1=CCC2=C(CC(=CCC1)C)C(=O)C=CC2=O
• SMILES (Isomeric): C/C/1=C\CC2=C(C/C(=C\CC1)/C)C(=O)C=CC2=O
• InChI: InChI=1S/C16H18O2/c1-11-4-3-5-12(2)10-14-13(7-6-11)15(17)8-9-16(14)18/h5-6,8-9H,3-4,7,10H2,1-2H3/b11-6+,12-5-
• InChI Key: IYBUBJTWRYPRSI-CRLRQKJVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₂
• Molecular Weight: 242.31 g/mol
• Exact Mass: 242.130679813 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.46
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• CHEMBL560162
• DTXSID601159575
• (6Z,10E)-5,8,9,12-Tetrahydro-6,10-dimethyl-1,4-benzocyclodecenedione
• 1151767-62-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8589	85.89%
Blood Brain Barrier	+	0.7080	70.80%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5904	59.04%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9801	98.01%
OATP1B3 inhibitior	+	0.9727	97.27%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5769	57.69%
P-glycoprotein inhibitior	-	0.9352	93.52%
P-glycoprotein substrate	-	0.9532	95.32%
CYP3A4 substrate	-	0.5325	53.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8637	86.37%
CYP3A4 inhibition	-	0.9028	90.28%
CYP2C9 inhibition	-	0.8073	80.73%
CYP2C19 inhibition	-	0.8247	82.47%
CYP2D6 inhibition	-	0.8824	88.24%
CYP1A2 inhibition	-	0.6048	60.48%
CYP2C8 inhibition	-	0.9610	96.10%
CYP inhibitory promiscuity	-	0.8533	85.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5334	53.34%
Eye corrosion	-	0.8665	86.65%
Eye irritation	-	0.5291	52.91%
Skin irritation	+	0.5438	54.38%
Skin corrosion	-	0.9510	95.10%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4265	42.65%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.8172	81.72%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6547	65.47%
Acute Oral Toxicity (c)	III	0.6910	69.10%
Estrogen receptor binding	-	0.8085	80.85%
Androgen receptor binding	-	0.5822	58.22%
Thyroid receptor binding	-	0.7963	79.63%
Glucocorticoid receptor binding	-	0.5657	56.57%
Aromatase binding	-	0.7038	70.38%
PPAR gamma	+	0.6170	61.70%
Honey bee toxicity	-	0.9130	91.30%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9857	98.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.97%	95.56%
CHEMBL4208	P20618	Proteasome component C5	87.19%	90.00%
CHEMBL2581	P07339	Cathepsin D	83.97%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.59%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.09%	86.00%

Plants that contains it

• Cordia globifera

Cross-Links

• PubChem: 44140144
• LOTUS: LTS0070357
• wikiData: Q105122649