[7-(1,2-dihydroxyethyl)-1-(hydroxymethyl)-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-2-yl] acetate

Details

• Internal ID: de442031-fef3-4279-8341-be3844cc8e51
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [7-(1,2-dihydroxyethyl)-1-(hydroxymethyl)-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-2-yl] acetate
• InChI: InChI=1S/C22H36O5/c1-14(25)27-19-8-7-16-17(22(19,4)13-24)6-5-15-11-20(2,18(26)12-23)9-10-21(15,16)3/h6,15-16,18-19,23-24,26H,5,7-13H2,1-4H3
• InChI Key: WGHJHGDWAXWNRG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₅
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.25627424 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9678	96.78%
Caco-2	-	0.5597	55.97%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8709	87.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8711	87.11%
OATP1B3 inhibitior	-	0.3395	33.95%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7026	70.26%
BSEP inhibitior	+	0.5943	59.43%
P-glycoprotein inhibitior	-	0.7430	74.30%
P-glycoprotein substrate	-	0.7191	71.91%
CYP3A4 substrate	+	0.6621	66.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8573	85.73%
CYP3A4 inhibition	-	0.8588	85.88%
CYP2C9 inhibition	-	0.8966	89.66%
CYP2C19 inhibition	-	0.8750	87.50%
CYP2D6 inhibition	-	0.9425	94.25%
CYP1A2 inhibition	-	0.8396	83.96%
CYP2C8 inhibition	-	0.6500	65.00%
CYP inhibitory promiscuity	-	0.9626	96.26%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6730	67.30%
Eye corrosion	-	0.9931	99.31%
Eye irritation	-	0.9656	96.56%
Skin irritation	-	0.5506	55.06%
Skin corrosion	-	0.9637	96.37%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6967	69.67%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6561	65.61%
skin sensitisation	-	0.9049	90.49%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7842	78.42%
Acute Oral Toxicity (c)	III	0.6255	62.55%
Estrogen receptor binding	+	0.9069	90.69%
Androgen receptor binding	-	0.5240	52.40%
Thyroid receptor binding	+	0.6612	66.12%
Glucocorticoid receptor binding	+	0.7923	79.23%
Aromatase binding	+	0.6996	69.96%
PPAR gamma	+	0.5825	58.25%
Honey bee toxicity	-	0.8166	81.66%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6550	65.50%
Fish aquatic toxicity	+	0.9824	98.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.05%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.10%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.89%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.60%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.99%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.94%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.95%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.36%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.16%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.37%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.49%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.45%	82.69%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.61%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.45%	94.33%

Plants that contains it

• Palafoxia texana

Cross-Links

• PubChem: 14395502
• LOTUS: LTS0160187
• wikiData: Q105304488