Inonotin F

Details

• Internal ID: 89bbfd26-45df-4b6c-8070-3a1746791179
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids
• IUPAC Name: (1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-7-(hydroxymethyl)-1,1,4-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one
• SMILES (Canonical): CC1(C2C1C3C(CCC3C(C(=O)C2)(C)O)CO)C
• SMILES (Isomeric): C[C@@]1([C@@H]2CC[C@@H]([C@@H]2[C@@H]3[C@@H](C3(C)C)CC1=O)CO)O
• InChI: InChI=1S/C15H24O3/c1-14(2)10-6-11(17)15(3,18)9-5-4-8(7-16)12(9)13(10)14/h8-10,12-13,16,18H,4-7H2,1-3H3/t8-,9-,10+,12+,13+,15+/m1/s1
• InChI Key: ZPCGVXKRUWKILY-OJJZAMTBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.62
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9867	98.67%
Caco-2	-	0.5130	51.30%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7885	78.85%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.9144	91.44%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8815	88.15%
P-glycoprotein inhibitior	-	0.9161	91.61%
P-glycoprotein substrate	-	0.8983	89.83%
CYP3A4 substrate	+	0.5415	54.15%
CYP2C9 substrate	-	0.8472	84.72%
CYP2D6 substrate	-	0.8137	81.37%
CYP3A4 inhibition	-	0.8896	88.96%
CYP2C9 inhibition	-	0.5943	59.43%
CYP2C19 inhibition	-	0.8539	85.39%
CYP2D6 inhibition	-	0.9476	94.76%
CYP1A2 inhibition	-	0.6469	64.69%
CYP2C8 inhibition	-	0.9363	93.63%
CYP inhibitory promiscuity	-	0.9272	92.72%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7066	70.66%
Eye corrosion	-	0.9781	97.81%
Eye irritation	-	0.8644	86.44%
Skin irritation	-	0.6795	67.95%
Skin corrosion	-	0.9464	94.64%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6918	69.18%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5686	56.86%
skin sensitisation	-	0.7364	73.64%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.8534	85.34%
Acute Oral Toxicity (c)	III	0.6325	63.25%
Estrogen receptor binding	+	0.7392	73.92%
Androgen receptor binding	+	0.5832	58.32%
Thyroid receptor binding	-	0.5284	52.84%
Glucocorticoid receptor binding	+	0.6023	60.23%
Aromatase binding	-	0.7649	76.49%
PPAR gamma	-	0.6840	68.40%
Honey bee toxicity	-	0.9064	90.64%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.7507	75.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.56%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.52%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.70%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.08%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.43%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.64%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.06%	93.03%
CHEMBL1937	Q92769	Histone deacetylase 2	82.00%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	80.33%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.22%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122211384
• LOTUS: LTS0152903
• wikiData: Q77501723