CID 162920385

Details

• Internal ID: a75b466b-9105-41d7-8c7b-b5c374450272
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• SMILES (Canonical): CC1=CC(=O)C2C(CCCC2(C13CCC4(O3)COC=C4)C)(C)C
• SMILES (Isomeric): CC1=CC(=O)[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)COC=C4)(CCCC2(C)C)C
• InChI: InChI=1S/C20H28O3/c1-14-12-15(21)16-17(2,3)6-5-7-18(16,4)20(14)9-8-19(23-20)10-11-22-13-19/h10-12,16H,5-9,13H2,1-4H3/t16-,18-,19-,20+/m0/s1
• InChI Key: JPRSLSQJXKYAEE-FRYIKTPZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 4.18
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8193	81.93%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7440	74.40%
OATP2B1 inhibitior	-	0.8618	86.18%
OATP1B1 inhibitior	+	0.7852	78.52%
OATP1B3 inhibitior	+	0.9676	96.76%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.6479	64.79%
P-glycoprotein inhibitior	-	0.7727	77.27%
P-glycoprotein substrate	-	0.8096	80.96%
CYP3A4 substrate	+	0.6029	60.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8713	87.13%
CYP3A4 inhibition	-	0.9112	91.12%
CYP2C9 inhibition	-	0.7867	78.67%
CYP2C19 inhibition	-	0.7401	74.01%
CYP2D6 inhibition	-	0.8917	89.17%
CYP1A2 inhibition	-	0.7042	70.42%
CYP2C8 inhibition	-	0.6536	65.36%
CYP inhibitory promiscuity	-	0.8142	81.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4898	48.98%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.8760	87.60%
Skin irritation	-	0.7126	71.26%
Skin corrosion	-	0.9526	95.26%
Ames mutagenesis	+	0.5230	52.30%
Human Ether-a-go-go-Related Gene inhibition	+	0.7867	78.67%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5163	51.63%
skin sensitisation	-	0.6882	68.82%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5589	55.89%
Acute Oral Toxicity (c)	III	0.6392	63.92%
Estrogen receptor binding	+	0.8073	80.73%
Androgen receptor binding	+	0.7015	70.15%
Thyroid receptor binding	+	0.7507	75.07%
Glucocorticoid receptor binding	+	0.6765	67.65%
Aromatase binding	+	0.7243	72.43%
PPAR gamma	-	0.5425	54.25%
Honey bee toxicity	-	0.8937	89.37%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9692	96.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.72%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.03%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.47%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	89.59%	86.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.58%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.34%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.88%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.71%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.52%	93.99%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.04%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.63%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.57%	95.89%

Plants that contains it

• Solidago canadensis

Cross-Links

• PubChem: 162920385
• LOTUS: LTS0077235
• wikiData: Q105133101