Adametacorenol B

Details

• Internal ID: 7cf901bc-128e-4fe6-ad61-686d3b51edde
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(1S,3R,4R,5S,9S)-9-hydroxy-8-(hydroxymethyl)-1-methyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate
• SMILES (Canonical): CC1CC(C(C12CC=C(C(C2)O)CO)C(=C)C)OC(=O)C
• SMILES (Isomeric): C[C@H]1C[C@H]([C@@H]([C@]12CC=C([C@H](C2)O)CO)C(=C)C)OC(=O)C
• InChI: InChI=1S/C17H26O4/c1-10(2)16-15(21-12(4)19)7-11(3)17(16)6-5-13(9-18)14(20)8-17/h5,11,14-16,18,20H,1,6-9H2,2-4H3/t11-,14-,15+,16-,17-/m0/s1
• InChI Key: BRGWKDBQHPDPAZ-WZYMBKROSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL3581170

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9597	95.97%
Caco-2	+	0.6272	62.72%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6585	65.85%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9146	91.46%
OATP1B3 inhibitior	+	0.8971	89.71%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8343	83.43%
BSEP inhibitior	-	0.7608	76.08%
P-glycoprotein inhibitior	-	0.8932	89.32%
P-glycoprotein substrate	-	0.6600	66.00%
CYP3A4 substrate	+	0.5809	58.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8638	86.38%
CYP3A4 inhibition	-	0.8126	81.26%
CYP2C9 inhibition	-	0.8222	82.22%
CYP2C19 inhibition	-	0.8696	86.96%
CYP2D6 inhibition	-	0.9472	94.72%
CYP1A2 inhibition	-	0.8756	87.56%
CYP2C8 inhibition	-	0.8163	81.63%
CYP inhibitory promiscuity	-	0.9099	90.99%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6717	67.17%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.8220	82.20%
Skin irritation	-	0.5921	59.21%
Skin corrosion	-	0.9664	96.64%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5395	53.95%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.6017	60.17%
skin sensitisation	-	0.8234	82.34%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5604	56.04%
Acute Oral Toxicity (c)	III	0.4950	49.50%
Estrogen receptor binding	+	0.6229	62.29%
Androgen receptor binding	-	0.5507	55.07%
Thyroid receptor binding	+	0.5774	57.74%
Glucocorticoid receptor binding	+	0.7929	79.29%
Aromatase binding	-	0.6813	68.13%
PPAR gamma	-	0.6823	68.23%
Honey bee toxicity	-	0.6494	64.94%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6155	61.55%
Fish aquatic toxicity	+	0.9908	99.08%

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	98.56%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.41%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.01%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.72%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.30%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.60%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	84.93%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.77%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.23%	96.95%
CHEMBL2996	Q05655	Protein kinase C delta	82.14%	97.79%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.94%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.96%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.17%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.16%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122178658
• LOTUS: LTS0109599
• wikiData: Q77373407