CID 163076816

Details

• Internal ID: ddcaa68e-8987-4f70-9d9b-91c09e4db9f7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• InChI: InChI=1S/C22H36O4/c1-14-17(23)15(2)22(20(5)9-7-8-19(3,4)18(14)20)11-10-21(26-22)12-16(24-6)25-13-21/h14-16,18H,7-13H2,1-6H3/t14-,15-,16+,18+,20+,21+,22-/m1/s1
• InChI Key: UPPVCQPPDGQFKZ-VTYDIPRLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₄
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.26135963 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.35
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9829	98.29%
Caco-2	+	0.7022	70.22%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7633	76.33%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.8677	86.77%
OATP1B3 inhibitior	+	0.9746	97.46%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7056	70.56%
P-glycoprotein inhibitior	-	0.6214	62.14%
P-glycoprotein substrate	-	0.7231	72.31%
CYP3A4 substrate	+	0.6614	66.14%
CYP2C9 substrate	-	0.8103	81.03%
CYP2D6 substrate	-	0.8421	84.21%
CYP3A4 inhibition	-	0.7921	79.21%
CYP2C9 inhibition	-	0.7936	79.36%
CYP2C19 inhibition	-	0.7509	75.09%
CYP2D6 inhibition	-	0.9322	93.22%
CYP1A2 inhibition	-	0.8775	87.75%
CYP2C8 inhibition	-	0.6426	64.26%
CYP inhibitory promiscuity	-	0.9235	92.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5605	56.05%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.8510	85.10%
Skin irritation	-	0.7821	78.21%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4763	47.63%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.6296	62.96%
skin sensitisation	-	0.8729	87.29%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.7303	73.03%
Acute Oral Toxicity (c)	III	0.5175	51.75%
Estrogen receptor binding	+	0.9071	90.71%
Androgen receptor binding	+	0.7188	71.88%
Thyroid receptor binding	+	0.7504	75.04%
Glucocorticoid receptor binding	+	0.7178	71.78%
Aromatase binding	+	0.8267	82.67%
PPAR gamma	+	0.6946	69.46%
Honey bee toxicity	-	0.7285	72.85%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9545	95.45%

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	95.41%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.01%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.03%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	89.62%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.32%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.02%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.79%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.72%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.96%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.74%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.00%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.30%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.13%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.28%	82.69%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.10%	94.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.32%	95.71%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.20%	97.50%

Plants that contains it

• Pseudodictamnus aucheri

Cross-Links

• PubChem: 163076816
• LOTUS: LTS0109231
• wikiData: Q105276937