1,4a,7-Trimethyl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carboxylic acid

Details

• Internal ID: c83a7afa-1407-4d97-8309-e8b563587244
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: 1,4a,7-trimethyl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carboxylic acid
• SMILES (Canonical): CC1CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C
• SMILES (Isomeric): CC1CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C
• InChI: InChI=1S/C18H28O2/c1-12-5-7-14-13(11-12)6-8-15-17(14,2)9-4-10-18(15,3)16(19)20/h11-12,14-15H,4-10H2,1-3H3,(H,19,20)
• InChI Key: AQMKARDJTJSPIX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₂
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.208930132 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.65
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.8505	85.05%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4327	43.27%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.7676	76.76%
OATP1B3 inhibitior	-	0.4382	43.82%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.6549	65.49%
P-glycoprotein inhibitior	-	0.8681	86.81%
P-glycoprotein substrate	-	0.8754	87.54%
CYP3A4 substrate	+	0.5529	55.29%
CYP2C9 substrate	-	0.5859	58.59%
CYP2D6 substrate	-	0.8733	87.33%
CYP3A4 inhibition	-	0.8939	89.39%
CYP2C9 inhibition	+	0.8545	85.45%
CYP2C19 inhibition	+	0.7651	76.51%
CYP2D6 inhibition	-	0.9226	92.26%
CYP1A2 inhibition	-	0.7857	78.57%
CYP2C8 inhibition	-	0.8478	84.78%
CYP inhibitory promiscuity	-	0.8834	88.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5703	57.03%
Eye corrosion	-	0.9742	97.42%
Eye irritation	-	0.8450	84.50%
Skin irritation	-	0.6658	66.58%
Skin corrosion	-	0.9804	98.04%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6173	61.73%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5755	57.55%
skin sensitisation	+	0.7300	73.00%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7533	75.33%
Acute Oral Toxicity (c)	III	0.7198	71.98%
Estrogen receptor binding	-	0.4938	49.38%
Androgen receptor binding	-	0.5463	54.63%
Thyroid receptor binding	+	0.7014	70.14%
Glucocorticoid receptor binding	+	0.7303	73.03%
Aromatase binding	-	0.6517	65.17%
PPAR gamma	-	0.5787	57.87%
Honey bee toxicity	-	0.9553	95.53%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
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	92.01%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.36%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.62%	91.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.71%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.91%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.86%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.56%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.36%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.21%	100.00%

Plants that contains it

• Liquidambar orientalis

Cross-Links

• PubChem: 20744630
• NPASS: NPC31921