Purpurogenolide A

Details

• Internal ID: af25b640-4279-4b1f-bf8c-27d988df4607
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (1R,2S,12S,14R,16R,18R)-2,6,6,11,14,16-hexamethyl-7,17,20-trioxahexacyclo[14.5.1.01,18.02,12.05,10.014,18]docosa-4,10-diene-8,15,21,22-tetrone
• InChI: InChI=1S/C25H28O7/c1-12-13-9-16(26)31-20(2,3)14(13)7-8-21(4)15(12)10-22(5)17(27)23(6)18(28)25(21)19(29)30-11-24(22,25)32-23/h7,15H,8-11H2,1-6H3/t15-,21-,22-,23+,24+,25+/m0/s1
• InChI Key: ZLRPRQRKNNEKNL-VPNUPDECSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₇
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.18350323 g/mol
• Topological Polar Surface Area (TPSA): 96.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.61
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• CHEMBL3911604

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	+	0.5675	56.75%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8183	81.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8943	89.43%
OATP1B3 inhibitior	+	0.9558	95.58%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7527	75.27%
P-glycoprotein inhibitior	+	0.6150	61.50%
P-glycoprotein substrate	+	0.5240	52.40%
CYP3A4 substrate	+	0.6260	62.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8655	86.55%
CYP3A4 inhibition	-	0.7753	77.53%
CYP2C9 inhibition	-	0.8589	85.89%
CYP2C19 inhibition	-	0.8885	88.85%
CYP2D6 inhibition	-	0.9463	94.63%
CYP1A2 inhibition	-	0.8340	83.40%
CYP2C8 inhibition	+	0.4784	47.84%
CYP inhibitory promiscuity	-	0.8949	89.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5042	50.42%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.8770	87.70%
Skin irritation	-	0.6071	60.71%
Skin corrosion	-	0.9143	91.43%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4534	45.34%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.7757	77.57%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.4620	46.20%
Acute Oral Toxicity (c)	III	0.4284	42.84%
Estrogen receptor binding	+	0.6029	60.29%
Androgen receptor binding	+	0.7353	73.53%
Thyroid receptor binding	+	0.7209	72.09%
Glucocorticoid receptor binding	+	0.7012	70.12%
Aromatase binding	+	0.7441	74.41%
PPAR gamma	+	0.6190	61.90%
Honey bee toxicity	-	0.7637	76.37%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9945	99.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	98.60%	92.51%
CHEMBL2581	P07339	Cathepsin D	96.29%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.93%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.74%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.18%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.16%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	86.98%	97.79%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.19%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.58%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.36%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.70%	96.77%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.24%	90.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.47%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.26%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	81.24%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 134132568
• LOTUS: LTS0007998
• wikiData: Q105379120