Abieta-8,11,13-triene-1,18-diol

Details

• Internal ID: c97aa37a-9203-42d4-bd5d-867782a47b4f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,4S,4aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-4-ol
• InChI: InChI=1S/C20H30O2/c1-13(2)14-5-7-16-15(11-14)6-8-17-19(3,12-21)10-9-18(22)20(16,17)4/h5,7,11,13,17-18,21-22H,6,8-10,12H2,1-4H3/t17?,18-,19-,20+/m0/s1
• InChI Key: ZQOSPWBIGSWAEY-SEBOWIOWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.78
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• Abieta-8,11,13-triene-1,18-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.8013	80.13%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7489	74.89%
OATP2B1 inhibitior	-	0.8616	86.16%
OATP1B1 inhibitior	+	0.8712	87.12%
OATP1B3 inhibitior	+	0.8191	81.91%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7292	72.92%
BSEP inhibitior	-	0.4667	46.67%
P-glycoprotein inhibitior	-	0.8779	87.79%
P-glycoprotein substrate	-	0.5488	54.88%
CYP3A4 substrate	+	0.5753	57.53%
CYP2C9 substrate	-	0.5764	57.64%
CYP2D6 substrate	+	0.3892	38.92%
CYP3A4 inhibition	-	0.6558	65.58%
CYP2C9 inhibition	-	0.8263	82.63%
CYP2C19 inhibition	-	0.7848	78.48%
CYP2D6 inhibition	-	0.9396	93.96%
CYP1A2 inhibition	+	0.7321	73.21%
CYP2C8 inhibition	-	0.7539	75.39%
CYP inhibitory promiscuity	-	0.7689	76.89%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.7117	71.17%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9407	94.07%
Skin irritation	-	0.7548	75.48%
Skin corrosion	-	0.9745	97.45%
Ames mutagenesis	-	0.7470	74.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7117	71.17%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.6964	69.64%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.9271	92.71%
Acute Oral Toxicity (c)	III	0.7863	78.63%
Estrogen receptor binding	-	0.4745	47.45%
Androgen receptor binding	+	0.6025	60.25%
Thyroid receptor binding	+	0.6744	67.44%
Glucocorticoid receptor binding	-	0.5720	57.20%
Aromatase binding	+	0.6258	62.58%
PPAR gamma	+	0.7008	70.08%
Honey bee toxicity	-	0.8257	82.57%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9688	96.88%

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	98.82%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.57%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.94%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.80%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.95%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.11%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.29%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.45%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.69%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.31%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.11%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	86.54%	90.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.67%	90.71%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.74%	93.04%
CHEMBL4208	P20618	Proteasome component C5	82.00%	90.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.18%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.87%	92.62%

Plants that contains it

• Nepeta teydea

Cross-Links

• PubChem: 3084420
• LOTUS: LTS0219246
• wikiData: Q82924919