22-Nor-Zyggomphic Acid B

Details

• Internal ID: 7c43cd7d-a737-45c2-8b50-31f620270078
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: (1R,3aR,4R,5S,7aS)-3-ethyl-1,4,5,7-tetramethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid
• InChI: InChI=1S/C26H32O2/c1-6-21-16-18(2)22-19(3)17-25(4,26(5,23(21)22)24(27)28)15-11-10-14-20-12-8-7-9-13-20/h7-18,22-23H,6H2,1-5H3,(H,27,28)/b14-10+,15-11+/t18-,22-,23+,25+,26+/m1/s1
• InChI Key: UMINXYKIDYKISY-XRURBTMVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₂
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.240230259 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 6.53
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• 22-NOR-ZYGGOMPHIC ACID B

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5274	52.74%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.3725	37.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8518	85.18%
OATP1B3 inhibitior	+	0.9200	92.00%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9501	95.01%
P-glycoprotein inhibitior	+	0.6020	60.20%
P-glycoprotein substrate	-	0.6575	65.75%
CYP3A4 substrate	+	0.5984	59.84%
CYP2C9 substrate	-	0.8030	80.30%
CYP2D6 substrate	-	0.8673	86.73%
CYP3A4 inhibition	-	0.8316	83.16%
CYP2C9 inhibition	-	0.6973	69.73%
CYP2C19 inhibition	-	0.6032	60.32%
CYP2D6 inhibition	-	0.8975	89.75%
CYP1A2 inhibition	-	0.7370	73.70%
CYP2C8 inhibition	+	0.7109	71.09%
CYP inhibitory promiscuity	+	0.6910	69.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6913	69.13%
Carcinogenicity (trinary)	Non-required	0.4784	47.84%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.9039	90.39%
Skin irritation	+	0.5128	51.28%
Skin corrosion	-	0.9364	93.64%
Ames mutagenesis	-	0.6607	66.07%
Human Ether-a-go-go-Related Gene inhibition	+	0.8925	89.25%
Micronuclear	-	0.7641	76.41%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.7691	76.91%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.4752	47.52%
Acute Oral Toxicity (c)	III	0.7678	76.78%
Estrogen receptor binding	+	0.8013	80.13%
Androgen receptor binding	+	0.5353	53.53%
Thyroid receptor binding	+	0.7229	72.29%
Glucocorticoid receptor binding	+	0.6424	64.24%
Aromatase binding	+	0.7189	71.89%
PPAR gamma	+	0.6468	64.68%
Honey bee toxicity	-	0.9255	92.55%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5649	56.49%
Fish aquatic toxicity	+	0.9943	99.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.78%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.64%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.25%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.95%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.26%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	90.21%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.02%	96.00%
CHEMBL2039	P27338	Monoamine oxidase B	84.38%	92.51%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.37%	89.00%
CHEMBL5028	O14672	ADAM10	83.99%	97.50%
CHEMBL2581	P07339	Cathepsin D	83.60%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.10%	95.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.06%	91.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.38%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46938547
• LOTUS: LTS0214921
• wikiData: Q105275576