Spongiporic acid A

Details

• Internal ID: bce91961-7614-41e5-9765-214e20acac2c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 6-[(3S,3aR,6S,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-2-methyl-3-methylidene-4-oxoheptanoic acid
• InChI: InChI=1S/C31H44O6/c1-18(2)21-9-10-23-22(28(21,5)14-13-26(33)34)11-15-30(7)25(12-16-29(23,30)6)31(8,37)17-24(32)19(3)20(4)27(35)36/h10-11,20-21,25,37H,1,3,9,12-17H2,2,4-8H3,(H,33,34)(H,35,36)/t20?,21-,25+,28+,29+,30-,31?/m1/s1
• InChI Key: GJTWWQXLOACZKG-STIXBJEESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₄O₆
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.31378912 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 6.12
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 10

Synonyms

• CHEBI:203642
• 6-[(3S,3aR,6S,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-2-methyl-3-methylidene-4-oxoheptanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9875	98.75%
Caco-2	-	0.6773	67.73%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7384	73.84%
OATP2B1 inhibitior	-	0.5699	56.99%
OATP1B1 inhibitior	+	0.8676	86.76%
OATP1B3 inhibitior	-	0.2495	24.95%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6553	65.53%
BSEP inhibitior	+	0.8688	86.88%
P-glycoprotein inhibitior	+	0.6452	64.52%
P-glycoprotein substrate	+	0.5781	57.81%
CYP3A4 substrate	+	0.6467	64.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9027	90.27%
CYP3A4 inhibition	-	0.7314	73.14%
CYP2C9 inhibition	-	0.8851	88.51%
CYP2C19 inhibition	-	0.9058	90.58%
CYP2D6 inhibition	-	0.9614	96.14%
CYP1A2 inhibition	-	0.8557	85.57%
CYP2C8 inhibition	+	0.4646	46.46%
CYP inhibitory promiscuity	-	0.8938	89.38%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6433	64.33%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9081	90.81%
Skin irritation	+	0.6077	60.77%
Skin corrosion	-	0.9511	95.11%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3937	39.37%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5556	55.56%
skin sensitisation	-	0.7030	70.30%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8539	85.39%
Acute Oral Toxicity (c)	I	0.4589	45.89%
Estrogen receptor binding	+	0.6474	64.74%
Androgen receptor binding	+	0.6684	66.84%
Thyroid receptor binding	+	0.6475	64.75%
Glucocorticoid receptor binding	+	0.7289	72.89%
Aromatase binding	+	0.7233	72.33%
PPAR gamma	+	0.6837	68.37%
Honey bee toxicity	-	0.7448	74.48%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.65%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.37%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.70%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.96%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.62%	93.56%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	88.68%	92.26%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.36%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.93%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.87%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.62%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.07%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584976
• LOTUS: LTS0165049
• wikiData: Q77379578