Macrosphelide G

Details

• Internal ID: e158ed67-9271-454a-94be-f1b0cba4110a
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (4R,7Z,9R,10S,13Z,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
• InChI: InChI=1S/C16H22O7/c1-10-5-4-6-14(18)23-12(3)13(17)7-8-15(19)22-11(2)9-16(20)21-10/h4,6-8,10-13,17H,5,9H2,1-3H3/b6-4-,8-7-/t10-,11+,12-,13+/m0/s1
• InChI Key: QTVMZKJQTJNPJL-DZQDPMDGSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₇
• Molecular Weight: 326.34 g/mol
• Exact Mass: 326.13655304 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.05
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8856	88.56%
Caco-2	+	0.5810	58.10%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6916	69.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8625	86.25%
OATP1B3 inhibitior	+	0.9282	92.82%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8198	81.98%
P-glycoprotein inhibitior	-	0.8023	80.23%
P-glycoprotein substrate	-	0.7818	78.18%
CYP3A4 substrate	-	0.5070	50.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8895	88.95%
CYP3A4 inhibition	-	0.9176	91.76%
CYP2C9 inhibition	-	0.9539	95.39%
CYP2C19 inhibition	-	0.9457	94.57%
CYP2D6 inhibition	-	0.9634	96.34%
CYP1A2 inhibition	-	0.9270	92.70%
CYP2C8 inhibition	-	0.9668	96.68%
CYP inhibitory promiscuity	-	0.9916	99.16%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7786	77.86%
Carcinogenicity (trinary)	Non-required	0.5798	57.98%
Eye corrosion	-	0.9196	91.96%
Eye irritation	-	0.9570	95.70%
Skin irritation	-	0.6576	65.76%
Skin corrosion	-	0.9307	93.07%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4312	43.12%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.5699	56.99%
skin sensitisation	-	0.7834	78.34%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.4843	48.43%
Acute Oral Toxicity (c)	III	0.5470	54.70%
Estrogen receptor binding	-	0.6978	69.78%
Androgen receptor binding	-	0.7730	77.30%
Thyroid receptor binding	-	0.6868	68.68%
Glucocorticoid receptor binding	+	0.5455	54.55%
Aromatase binding	-	0.6593	65.93%
PPAR gamma	-	0.6835	68.35%
Honey bee toxicity	-	0.9254	92.54%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.7975	79.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.78%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.01%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.76%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.29%	90.71%
CHEMBL2581	P07339	Cathepsin D	85.07%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.89%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.49%	86.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.11%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.67%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.04%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584150
• LOTUS: LTS0027013
• wikiData: Q77280178