Trichobisabolin G

Details

• Internal ID: 2b201fd9-f65c-4d0f-aa04-9c87613ba5be
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (2R,4R,5R,8R)-4,8-dimethyl-2-[(E)-prop-1-enyl]-1-oxaspiro[4.5]dec-6-en-8-ol
• InChI: InChI=1S/C14H22O2/c1-4-5-12-10-11(2)14(16-12)8-6-13(3,15)7-9-14/h4-6,8,11-12,15H,7,9-10H2,1-3H3/b5-4+/t11-,12+,13+,14-/m1/s1
• InChI Key: WRZUFIHOTBWJST-WAIKKHEZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₂
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.161979940 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.83
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.8178	81.78%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4316	43.16%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9241	92.41%
OATP1B3 inhibitior	+	0.9256	92.56%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7507	75.07%
P-glycoprotein inhibitior	-	0.9534	95.34%
P-glycoprotein substrate	-	0.8306	83.06%
CYP3A4 substrate	+	0.5295	52.95%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.7721	77.21%
CYP3A4 inhibition	-	0.8373	83.73%
CYP2C9 inhibition	-	0.8869	88.69%
CYP2C19 inhibition	-	0.7948	79.48%
CYP2D6 inhibition	-	0.9561	95.61%
CYP1A2 inhibition	-	0.6992	69.92%
CYP2C8 inhibition	-	0.8387	83.87%
CYP inhibitory promiscuity	-	0.9519	95.19%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5801	58.01%
Eye corrosion	-	0.9302	93.02%
Eye irritation	-	0.7369	73.69%
Skin irritation	+	0.5762	57.62%
Skin corrosion	-	0.9357	93.57%
Ames mutagenesis	-	0.6470	64.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4703	47.03%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5501	55.01%
skin sensitisation	+	0.5571	55.71%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.5581	55.81%
Acute Oral Toxicity (c)	III	0.7846	78.46%
Estrogen receptor binding	-	0.6530	65.30%
Androgen receptor binding	-	0.7058	70.58%
Thyroid receptor binding	+	0.6874	68.74%
Glucocorticoid receptor binding	+	0.5572	55.72%
Aromatase binding	-	0.7115	71.15%
PPAR gamma	-	0.6897	68.97%
Honey bee toxicity	-	0.7432	74.32%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.7552	75.52%

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	93.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.31%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.49%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.56%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.73%	95.89%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	80.62%	97.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683371
• LOTUS: LTS0225311
• wikiData: Q105311731