8-Ethyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1,7-dicarboxylic acid

Details

• Internal ID: 5282e1ef-c8d5-4bee-8acc-1c88dcb7db05
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 8-ethyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1,7-dicarboxylic acid
• InChI: InChI=1S/C20H26O4/c1-4-12-13-7-9-16-19(2,10-5-11-20(16,3)18(23)24)15(13)8-6-14(12)17(21)22/h6,8,16H,4-5,7,9-11H2,1-3H3,(H,21,22)(H,23,24)
• InChI Key: VZKBBWPWZMINDQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.04
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9845	98.45%
Caco-2	+	0.7722	77.22%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7940	79.40%
OATP2B1 inhibitior	-	0.8638	86.38%
OATP1B1 inhibitior	+	0.8132	81.32%
OATP1B3 inhibitior	+	0.8953	89.53%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.4905	49.05%
P-glycoprotein inhibitior	-	0.8437	84.37%
P-glycoprotein substrate	-	0.7798	77.98%
CYP3A4 substrate	+	0.5204	52.04%
CYP2C9 substrate	-	0.6157	61.57%
CYP2D6 substrate	-	0.8994	89.94%
CYP3A4 inhibition	-	0.8011	80.11%
CYP2C9 inhibition	-	0.8972	89.72%
CYP2C19 inhibition	-	0.8823	88.23%
CYP2D6 inhibition	-	0.9324	93.24%
CYP1A2 inhibition	-	0.7245	72.45%
CYP2C8 inhibition	+	0.5212	52.12%
CYP inhibitory promiscuity	-	0.8303	83.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8311	83.11%
Carcinogenicity (trinary)	Non-required	0.6643	66.43%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.8507	85.07%
Skin irritation	-	0.8011	80.11%
Skin corrosion	-	0.9742	97.42%
Ames mutagenesis	-	0.7954	79.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5811	58.11%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5916	59.16%
skin sensitisation	-	0.7132	71.32%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6609	66.09%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8304	83.04%
Acute Oral Toxicity (c)	III	0.6113	61.13%
Estrogen receptor binding	+	0.6199	61.99%
Androgen receptor binding	+	0.5849	58.49%
Thyroid receptor binding	+	0.7182	71.82%
Glucocorticoid receptor binding	+	0.7923	79.23%
Aromatase binding	+	0.6429	64.29%
PPAR gamma	+	0.7724	77.24%
Honey bee toxicity	-	0.9490	94.90%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	94.81%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.18%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.67%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.46%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.44%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.58%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.70%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.09%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.24%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.17%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.39%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.35%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.30%	93.56%

Plants that contains it

• Vellozia squamata

Cross-Links

• PubChem: 163046518
• LOTUS: LTS0156178
• wikiData: Q105299807