Trichobotrysin F

Details

• Internal ID: c1571e67-51b4-44e3-926e-f086e6403871
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 1-[(1S,2R,4aR,8S,8aR)-2-[(2S,3S)-2,3-dimethyloxiran-2-yl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone
• SMILES (Canonical): CC1CCCC2C1C(C(C(=C2)C)C3(C(O3)C)C)C(=O)C
• SMILES (Isomeric): C[C@H]1CCC[C@@H]2[C@@H]1[C@@H]([C@H](C(=C2)C)[C@]3([C@@H](O3)C)C)C(=O)C
• InChI: InChI=1S/C18H28O2/c1-10-7-6-8-14-9-11(2)17(18(5)13(4)20-18)16(12(3)19)15(10)14/h9-10,13-17H,6-8H2,1-5H3/t10-,13-,14-,15+,16-,17-,18+/m0/s1
• InChI Key: FFYQDBBQFAYIDR-KYQAQGQRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₂
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.208930132 g/mol
• Topological Polar Surface Area (TPSA): 29.60 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 4.00
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

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	+	0.7863	78.63%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4151	41.51%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.8789	87.89%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8938	89.38%
P-glycoprotein inhibitior	-	0.7528	75.28%
P-glycoprotein substrate	-	0.8205	82.05%
CYP3A4 substrate	+	0.6129	61.29%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.7762	77.62%
CYP3A4 inhibition	-	0.8049	80.49%
CYP2C9 inhibition	-	0.6386	63.86%
CYP2C19 inhibition	+	0.5942	59.42%
CYP2D6 inhibition	-	0.9368	93.68%
CYP1A2 inhibition	+	0.5973	59.73%
CYP2C8 inhibition	-	0.8434	84.34%
CYP inhibitory promiscuity	+	0.5373	53.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5673	56.73%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9275	92.75%
Skin irritation	-	0.5632	56.32%
Skin corrosion	-	0.9614	96.14%
Ames mutagenesis	-	0.5753	57.53%
Human Ether-a-go-go-Related Gene inhibition	-	0.4580	45.80%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6532	65.32%
skin sensitisation	+	0.5791	57.91%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.6732	67.32%
Acute Oral Toxicity (c)	III	0.6659	66.59%
Estrogen receptor binding	+	0.6918	69.18%
Androgen receptor binding	+	0.6519	65.19%
Thyroid receptor binding	+	0.6304	63.04%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.8078	80.78%
PPAR gamma	-	0.7012	70.12%
Honey bee toxicity	-	0.9348	93.48%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9801	98.01%

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	93.93%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	92.99%	83.82%
CHEMBL2581	P07339	Cathepsin D	87.94%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.90%	93.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.85%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.68%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.14%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.75%	94.73%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.54%	86.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.41%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.31%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.90%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132594644
• LOTUS: LTS0004943
• wikiData: Q75068874