Macrosphelide H

Details

• Internal ID: d9433f10-3bed-444e-be67-e90edbf650a6
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (4R,7Z,9R,10S,13Z,16S)-9-hydroxy-10,16-dimethyl-4-(2-oxopropyl)-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
• InChI: InChI=1S/C18H24O8/c1-11(19)9-14-10-18(23)24-12(2)5-4-6-16(21)25-13(3)15(20)7-8-17(22)26-14/h4,6-8,12-15,20H,5,9-10H2,1-3H3/b6-4-,8-7-/t12-,13-,14+,15+/m0/s1
• InChI Key: JKIRIKWJZGUFNH-IHQVQXKXSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₈
• Molecular Weight: 368.40 g/mol
• Exact Mass: 368.14711772 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.01
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8672	86.72%
Caco-2	+	0.5616	56.16%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6937	69.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8404	84.04%
OATP1B3 inhibitior	+	0.9060	90.60%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5092	50.92%
P-glycoprotein inhibitior	-	0.5226	52.26%
P-glycoprotein substrate	-	0.6397	63.97%
CYP3A4 substrate	+	0.5280	52.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8929	89.29%
CYP3A4 inhibition	-	0.8835	88.35%
CYP2C9 inhibition	-	0.9430	94.30%
CYP2C19 inhibition	-	0.9333	93.33%
CYP2D6 inhibition	-	0.9574	95.74%
CYP1A2 inhibition	-	0.9398	93.98%
CYP2C8 inhibition	-	0.9134	91.34%
CYP inhibitory promiscuity	-	0.9873	98.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7586	75.86%
Carcinogenicity (trinary)	Non-required	0.5900	59.00%
Eye corrosion	-	0.9259	92.59%
Eye irritation	-	0.9234	92.34%
Skin irritation	-	0.6698	66.98%
Skin corrosion	-	0.9374	93.74%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5498	54.98%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.6949	69.49%
skin sensitisation	-	0.7421	74.21%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.6020	60.20%
Acute Oral Toxicity (c)	III	0.6177	61.77%
Estrogen receptor binding	-	0.6609	66.09%
Androgen receptor binding	-	0.6977	69.77%
Thyroid receptor binding	-	0.7066	70.66%
Glucocorticoid receptor binding	+	0.6335	63.35%
Aromatase binding	-	0.6426	64.26%
PPAR gamma	-	0.6147	61.47%
Honey bee toxicity	-	0.9190	91.90%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.8041	80.41%

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	91.89%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.37%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.28%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.78%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.50%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.30%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.30%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.43%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	82.26%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.51%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584422
• LOTUS: LTS0030013
• wikiData: Q77368676