Phaeospelide B

Details

• Internal ID: 7d0413f7-1931-4623-8030-10a9c1dac290
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (5E,7E,9E,11E,13E,15E,18S,20S,21E,24S,25E,28S,30S,32S)-18,20,24,28,30-pentahydroxy-32-methyl-1-oxacyclodotriaconta-5,7,9,11,13,15,21,25-octaen-2-one
• InChI: InChI=1S/C32H46O7/c1-26-23-31(37)25-30(36)21-16-19-27(33)18-15-20-29(35)24-28(34)17-13-11-9-7-5-3-2-4-6-8-10-12-14-22-32(38)39-26/h2-13,15-16,19-20,26-31,33-37H,14,17-18,21-25H2,1H3/b4-2+,5-3+,8-6+,9-7+,12-10+,13-11+,19-16+,20-15+/t26-,27-,28-,29+,30-,31+/m0/s1
• InChI Key: COXPULGEPBOWHK-VPEHCZEFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₆O₇
• Molecular Weight: 542.70 g/mol
• Exact Mass: 542.32435380 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 4.31
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7838	78.38%
Caco-2	-	0.8247	82.47%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6253	62.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8692	86.92%
OATP1B3 inhibitior	+	0.9607	96.07%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9622	96.22%
P-glycoprotein inhibitior	+	0.6424	64.24%
P-glycoprotein substrate	-	0.7685	76.85%
CYP3A4 substrate	+	0.5615	56.15%
CYP2C9 substrate	-	0.8423	84.23%
CYP2D6 substrate	-	0.8649	86.49%
CYP3A4 inhibition	-	0.6414	64.14%
CYP2C9 inhibition	-	0.8948	89.48%
CYP2C19 inhibition	-	0.8773	87.73%
CYP2D6 inhibition	-	0.9525	95.25%
CYP1A2 inhibition	-	0.7365	73.65%
CYP2C8 inhibition	-	0.8332	83.32%
CYP inhibitory promiscuity	-	0.9654	96.54%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8928	89.28%
Carcinogenicity (trinary)	Non-required	0.6659	66.59%
Eye corrosion	-	0.9172	91.72%
Eye irritation	-	0.9185	91.85%
Skin irritation	+	0.5205	52.05%
Skin corrosion	-	0.7978	79.78%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8499	84.99%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5889	58.89%
skin sensitisation	-	0.8366	83.66%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.5189	51.89%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.6487	64.87%
Acute Oral Toxicity (c)	III	0.6349	63.49%
Estrogen receptor binding	+	0.7581	75.81%
Androgen receptor binding	-	0.5344	53.44%
Thyroid receptor binding	-	0.5535	55.35%
Glucocorticoid receptor binding	-	0.4756	47.56%
Aromatase binding	-	0.5953	59.53%
PPAR gamma	+	0.6161	61.61%
Honey bee toxicity	-	0.7599	75.99%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	-	0.5625	56.25%

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	94.30%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.85%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	86.27%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.93%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.64%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.59%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.52%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.01%	96.09%
CHEMBL2581	P07339	Cathepsin D	80.05%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683205
• LOTUS: LTS0139211
• wikiData: Q104967362