Anandin A

Details

• Internal ID: dc58c274-0ce3-4c05-9ad7-4a91a0ab72e4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (5aR,6R,8aR)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-(2-hydroxyethyl)-5a-methyl-6,7,8,8a-tetrahydro-5H-cyclopenta[e]indol-2-one
• InChI: InChI=1S/C23H35NO2/c1-15(2)16(3)6-7-17(4)19-8-9-20-18-14-22(26)24(12-13-25)21(18)10-11-23(19,20)5/h6-7,10,14-17,19-20,25H,8-9,11-13H2,1-5H3/b7-6+/t16-,17+,19+,20-,23+/m0/s1
• InChI Key: BSTAVZCXPLMHKH-GSDKABSXSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₅NO₂
• Molecular Weight: 357.50 g/mol
• Exact Mass: 357.266779359 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.55
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• CHEMBL5180764

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9877	98.77%
Caco-2	+	0.6849	68.49%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5154	51.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8465	84.65%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8487	84.87%
P-glycoprotein inhibitior	-	0.4468	44.68%
P-glycoprotein substrate	-	0.6011	60.11%
CYP3A4 substrate	+	0.6423	64.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9044	90.44%
CYP3A4 inhibition	-	0.7789	77.89%
CYP2C9 inhibition	-	0.8079	80.79%
CYP2C19 inhibition	-	0.7667	76.67%
CYP2D6 inhibition	-	0.8603	86.03%
CYP1A2 inhibition	-	0.8113	81.13%
CYP2C8 inhibition	-	0.8454	84.54%
CYP inhibitory promiscuity	-	0.7444	74.44%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5218	52.18%
Eye corrosion	-	0.9782	97.82%
Eye irritation	-	0.9808	98.08%
Skin irritation	-	0.7203	72.03%
Skin corrosion	-	0.8218	82.18%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7358	73.58%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5558	55.58%
skin sensitisation	-	0.8062	80.62%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7920	79.20%
Acute Oral Toxicity (c)	III	0.6811	68.11%
Estrogen receptor binding	+	0.8200	82.00%
Androgen receptor binding	+	0.6711	67.11%
Thyroid receptor binding	+	0.7231	72.31%
Glucocorticoid receptor binding	+	0.6525	65.25%
Aromatase binding	-	0.6496	64.96%
PPAR gamma	+	0.6201	62.01%
Honey bee toxicity	-	0.8612	86.12%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.7118	71.18%

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	98.69%	97.25%
CHEMBL2581	P07339	Cathepsin D	98.32%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.14%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.08%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.48%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.07%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.43%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.61%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.62%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.40%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.79%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.04%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.54%	97.14%
CHEMBL4072	P07858	Cathepsin B	80.22%	93.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590524
• LOTUS: LTS0050789
• wikiData: Q104945416