Abiesadine N

Details

• Internal ID: 2236715d-58fe-4f9a-9c24-17df9e769a34
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• SMILES (Canonical): CC12CCCC(C1CCC3=C2C=CC(=C3)C(C)(C)OC)(C)C(=O)O
• SMILES (Isomeric): C[C@]12CCC[C@@]([C@@H]1CCC3=C2C=CC(=C3)C(C)(C)OC)(C)C(=O)O
• InChI: InChI=1S/C21H30O3/c1-19(2,24-5)15-8-9-16-14(13-15)7-10-17-20(16,3)11-6-12-21(17,4)18(22)23/h8-9,13,17H,6-7,10-12H2,1-5H3,(H,22,23)/t17-,20-,21-/m1/s1
• InChI Key: QBAITYMIZWFOLG-DUXKGJEZSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₃
• Molecular Weight: 330.50 g/mol
• Exact Mass: 330.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.66
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 1159913-80-0
• (1R,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• CHEMBL603823
• AKOS032948189
• FS-10185

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.8253	82.53%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8134	81.34%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.8669	86.69%
OATP1B3 inhibitior	+	0.9081	90.81%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8220	82.20%
P-glycoprotein inhibitior	-	0.7454	74.54%
P-glycoprotein substrate	-	0.7397	73.97%
CYP3A4 substrate	+	0.6465	64.65%
CYP2C9 substrate	+	0.6039	60.39%
CYP2D6 substrate	-	0.8416	84.16%
CYP3A4 inhibition	-	0.8251	82.51%
CYP2C9 inhibition	+	0.5729	57.29%
CYP2C19 inhibition	-	0.5799	57.99%
CYP2D6 inhibition	-	0.9183	91.83%
CYP1A2 inhibition	-	0.6380	63.80%
CYP2C8 inhibition	+	0.6475	64.75%
CYP inhibitory promiscuity	-	0.8910	89.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7832	78.32%
Carcinogenicity (trinary)	Non-required	0.6000	60.00%
Eye corrosion	-	0.9821	98.21%
Eye irritation	-	0.8272	82.72%
Skin irritation	-	0.7739	77.39%
Skin corrosion	-	0.9847	98.47%
Ames mutagenesis	-	0.8144	81.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.3787	37.87%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6557	65.57%
skin sensitisation	-	0.7324	73.24%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.7939	79.39%
Acute Oral Toxicity (c)	III	0.6860	68.60%
Estrogen receptor binding	+	0.6589	65.89%
Androgen receptor binding	+	0.5494	54.94%
Thyroid receptor binding	+	0.7260	72.60%
Glucocorticoid receptor binding	+	0.6339	63.39%
Aromatase binding	+	0.7601	76.01%
PPAR gamma	+	0.7263	72.63%
Honey bee toxicity	-	0.8842	88.42%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9963	99.63%

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	97.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.13%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.06%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.52%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.38%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.34%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.59%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	86.83%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.81%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.58%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.11%	100.00%

Plants that contains it

• Abies chensiensis
• Abies forrestii var. georgei
• Pinus yunnanensis

Cross-Links

• PubChem: 46230129
• LOTUS: LTS0257851
• wikiData: Q104400770