Podocarpa-8,11,13-trien-15-oic acid

Details

• Internal ID: bd5d6205-b69c-46b5-8384-57998cb3195b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• SMILES (Canonical): CC12CCCC(C1CCC3=CC=CC=C23)(C)C(=O)O
• SMILES (Isomeric): CC12CCCC(C1CCC3=CC=CC=C23)(C)C(=O)O
• InChI: InChI=1S/C17H22O2/c1-16-10-5-11-17(2,15(18)19)14(16)9-8-12-6-3-4-7-13(12)16/h3-4,6-7,14H,5,8-11H2,1-2H3,(H,18,19)
• InChI Key: AWKGAVJHWWZEMY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₂
• Molecular Weight: 258.35 g/mol
• Exact Mass: 258.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.78
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• DTXSID40972853
• AWKGAVJHWWZEMY-UHFFFAOYSA-N
• Podocarpa-8,11,13-trien-15-oic acid #
• Podocarpa-8(14),9(11),12-trien-15-oic acid
• podocarpa-9(11),8(14),12-trien-15-oic acid
• 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-, [1S-(1.alpha.,4a.alpha.,10a.alpha.)]-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8535	85.35%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5808	58.08%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.9102	91.02%
OATP1B3 inhibitior	+	0.8917	89.17%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.5644	56.44%
P-glycoprotein inhibitior	-	0.9488	94.88%
P-glycoprotein substrate	-	0.9028	90.28%
CYP3A4 substrate	+	0.5483	54.83%
CYP2C9 substrate	-	0.5630	56.30%
CYP2D6 substrate	-	0.8425	84.25%
CYP3A4 inhibition	-	0.9076	90.76%
CYP2C9 inhibition	-	0.7873	78.73%
CYP2C19 inhibition	-	0.6841	68.41%
CYP2D6 inhibition	-	0.8948	89.48%
CYP1A2 inhibition	-	0.5692	56.92%
CYP2C8 inhibition	-	0.6999	69.99%
CYP inhibitory promiscuity	-	0.9560	95.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7811	78.11%
Carcinogenicity (trinary)	Non-required	0.5852	58.52%
Eye corrosion	-	0.9516	95.16%
Eye irritation	-	0.9324	93.24%
Skin irritation	-	0.7259	72.59%
Skin corrosion	-	0.9689	96.89%
Ames mutagenesis	-	0.8198	81.98%
Human Ether-a-go-go-Related Gene inhibition	-	0.5911	59.11%
Micronuclear	-	0.9541	95.41%
Hepatotoxicity	-	0.5676	56.76%
skin sensitisation	-	0.6524	65.24%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6632	66.32%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7006	70.06%
Acute Oral Toxicity (c)	III	0.8012	80.12%
Estrogen receptor binding	-	0.7208	72.08%
Androgen receptor binding	-	0.5838	58.38%
Thyroid receptor binding	-	0.5576	55.76%
Glucocorticoid receptor binding	-	0.7143	71.43%
Aromatase binding	-	0.4847	48.47%
PPAR gamma	+	0.5716	57.16%
Honey bee toxicity	-	0.9676	96.76%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.08%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.85%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.10%	99.23%
CHEMBL2581	P07339	Cathepsin D	84.90%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.13%	86.33%
CHEMBL5028	O14672	ADAM10	82.07%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.06%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.27%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.85%	94.62%

Plants that contains it

• Podocarpus fasciculus

Cross-Links

• PubChem: 42280
• LOTUS: LTS0168083
• wikiData: Q82956688