Craterellone F

Details

• Internal ID: d191a403-43d8-4815-8495-be16e7a990a2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones
• IUPAC Name: 1-[(1R,4aR,6R,8S,8aS)-8-hydroxy-1,6-dimethyl-2-methylidene-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one
• SMILES (Canonical): CC1CC2C=CC(=C)C(C2C(C1)O)(C)C(=O)CCO
• SMILES (Isomeric): C[C@@H]1C[C@@H]2C=CC(=C)[C@]([C@H]2[C@H](C1)O)(C)C(=O)CCO
• InChI: InChI=1S/C16H24O3/c1-10-8-12-5-4-11(2)16(3,14(19)6-7-17)15(12)13(18)9-10/h4-5,10,12-13,15,17-18H,2,6-9H2,1,3H3/t10-,12+,13+,15-,16-/m1/s1
• InChI Key: MQBHCVAXEBYDLD-ZPPJNMKPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₃
• Molecular Weight: 264.36 g/mol
• Exact Mass: 264.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.09
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.7210	72.10%
Blood Brain Barrier	+	0.6855	68.55%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5759	57.59%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8889	88.89%
OATP1B3 inhibitior	+	0.9501	95.01%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5056	50.56%
BSEP inhibitior	-	0.8617	86.17%
P-glycoprotein inhibitior	-	0.9406	94.06%
P-glycoprotein substrate	-	0.6440	64.40%
CYP3A4 substrate	+	0.5597	55.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8408	84.08%
CYP3A4 inhibition	-	0.6465	64.65%
CYP2C9 inhibition	-	0.8297	82.97%
CYP2C19 inhibition	-	0.8366	83.66%
CYP2D6 inhibition	-	0.9033	90.33%
CYP1A2 inhibition	-	0.7513	75.13%
CYP2C8 inhibition	-	0.8644	86.44%
CYP inhibitory promiscuity	-	0.8181	81.81%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5945	59.45%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9249	92.49%
Skin irritation	-	0.5624	56.24%
Skin corrosion	-	0.9476	94.76%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7306	73.06%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5578	55.78%
skin sensitisation	-	0.7132	71.32%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6059	60.59%
Acute Oral Toxicity (c)	III	0.7191	71.91%
Estrogen receptor binding	-	0.8349	83.49%
Androgen receptor binding	-	0.5377	53.77%
Thyroid receptor binding	+	0.5586	55.86%
Glucocorticoid receptor binding	-	0.5614	56.14%
Aromatase binding	-	0.6217	62.17%
PPAR gamma	-	0.7520	75.20%
Honey bee toxicity	-	0.7853	78.53%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9605	96.05%

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	97.61%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.22%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.88%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.60%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.80%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.12%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.42%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.67%	82.69%
CHEMBL4208	P20618	Proteasome component C5	82.54%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.71%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.45%	91.07%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.20%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589744
• LOTUS: LTS0271759
• wikiData: Q105169866