Coniellin I

Details

• Internal ID: 05a1fd1d-ccd7-46b1-82bb-cde13db0be3d
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (1R,5R,9R,17R)-9,17-dihydroxy-13,17-dimethyl-3-oxo-5-pentyl-4,8,14-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),10,12,15-tetraene-10-carbaldehyde
• InChI: InChI=1S/C22H26O7/c1-4-5-6-7-13-9-17-18(20(24)28-13)19-15-11-27-12(2)8-14(15)16(10-23)22(26,29-17)21(19,3)25/h8,10-11,13,19,25-26H,4-7,9H2,1-3H3/t13-,19-,21-,22-/m1/s1
• InChI Key: BBGUDIQJQRTVRK-IPYGTTCQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₇
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.16785316 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.55
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9192	91.92%
Caco-2	-	0.5374	53.74%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7497	74.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7726	77.26%
OATP1B3 inhibitior	+	0.8857	88.57%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.7913	79.13%
P-glycoprotein inhibitior	-	0.5121	51.21%
P-glycoprotein substrate	+	0.5733	57.33%
CYP3A4 substrate	+	0.6624	66.24%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8768	87.68%
CYP3A4 inhibition	-	0.5454	54.54%
CYP2C9 inhibition	-	0.9352	93.52%
CYP2C19 inhibition	-	0.9058	90.58%
CYP2D6 inhibition	-	0.9459	94.59%
CYP1A2 inhibition	-	0.8216	82.16%
CYP2C8 inhibition	+	0.5781	57.81%
CYP inhibitory promiscuity	-	0.9472	94.72%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4982	49.82%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9323	93.23%
Skin irritation	+	0.6419	64.19%
Skin corrosion	-	0.9177	91.77%
Ames mutagenesis	-	0.5332	53.32%
Human Ether-a-go-go-Related Gene inhibition	-	0.4768	47.68%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8399	83.99%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.7341	73.41%
Acute Oral Toxicity (c)	III	0.5254	52.54%
Estrogen receptor binding	+	0.8677	86.77%
Androgen receptor binding	+	0.7171	71.71%
Thyroid receptor binding	+	0.5546	55.46%
Glucocorticoid receptor binding	+	0.8137	81.37%
Aromatase binding	+	0.7119	71.19%
PPAR gamma	+	0.7282	72.82%
Honey bee toxicity	-	0.8903	89.03%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6963	69.63%
Fish aquatic toxicity	+	0.9892	98.92%

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	96.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.11%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	95.91%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.55%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.72%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	93.48%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	90.70%	98.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.34%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	88.78%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.96%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.36%	99.17%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.88%	92.88%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.76%	94.45%
CHEMBL230	P35354	Cyclooxygenase-2	82.48%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.43%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.14%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683430
• LOTUS: LTS0105100
• wikiData: Q104922751