CID 14705600

Details

• Internal ID: 9a9e415a-6767-42bd-9a15-fe9aeb96ecfb
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: 1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
• SMILES (Canonical): CC12CCCC(C1CCC3=CC(=O)CCC23)(C)C(=O)O
• SMILES (Isomeric): CC12CCCC(C1CCC3=CC(=O)CCC23)(C)C(=O)O
• InChI: InChI=1S/C17H24O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-4-11-10-12(18)5-6-13(11)16/h10,13-14H,3-9H2,1-2H3,(H,19,20)
• InChI Key: DXXGHDAWCPTRPU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.17254462 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.58
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 63976-69-2
• 1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.8625	86.25%
Blood Brain Barrier	+	0.5935	59.35%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8753	87.53%
OATP2B1 inhibitior	-	0.8613	86.13%
OATP1B1 inhibitior	+	0.7790	77.90%
OATP1B3 inhibitior	+	0.9181	91.81%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.5332	53.32%
P-glycoprotein inhibitior	-	0.8748	87.48%
P-glycoprotein substrate	-	0.8636	86.36%
CYP3A4 substrate	+	0.5622	56.22%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.9114	91.14%
CYP3A4 inhibition	-	0.8508	85.08%
CYP2C9 inhibition	-	0.8742	87.42%
CYP2C19 inhibition	-	0.8892	88.92%
CYP2D6 inhibition	-	0.9334	93.34%
CYP1A2 inhibition	-	0.8662	86.62%
CYP2C8 inhibition	-	0.9196	91.96%
CYP inhibitory promiscuity	-	0.9583	95.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5170	51.70%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.7295	72.95%
Skin irritation	+	0.5202	52.02%
Skin corrosion	-	0.9542	95.42%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5098	50.98%
skin sensitisation	+	0.4918	49.18%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8855	88.55%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.5780	57.80%
Acute Oral Toxicity (c)	III	0.7074	70.74%
Estrogen receptor binding	+	0.5868	58.68%
Androgen receptor binding	+	0.6086	60.86%
Thyroid receptor binding	+	0.5819	58.19%
Glucocorticoid receptor binding	+	0.7925	79.25%
Aromatase binding	-	0.6993	69.93%
PPAR gamma	-	0.5055	50.55%
Honey bee toxicity	-	0.9397	93.97%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9949	99.49%

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	93.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.74%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.21%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.91%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.16%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	85.49%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.07%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.44%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.19%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.71%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.57%	91.07%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	80.30%	95.52%
CHEMBL5255	O00206	Toll-like receptor 4	80.25%	92.50%

Plants that contains it

• Pinus massoniana
• Pinus yunnanensis

Cross-Links

• PubChem: 14705600
• LOTUS: LTS0248023
• wikiData: Q104991246