(1R,4R,9R,10S,13S,14R)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid

Details

• Internal ID: ae4f357c-fa82-47ff-a229-faf0cb9ad166
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1R,4R,9R,10S,13S,14R)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
• InChI: InChI=1S/C20H30O3/c1-18(2)14-6-9-20-10-12(13(11-20)17(22)23)4-5-15(20)19(14,3)8-7-16(18)21/h12-15H,4-11H2,1-3H3,(H,22,23)/t12-,13+,14-,15+,19-,20+/m0/s1
• InChI Key: DFXNQVOKZMHGJK-ZXZLUOCLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.30
• H-Bond Acceptor: 2
• 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	+	0.9911	99.11%
Caco-2	+	0.6187	61.87%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8716	87.16%
OATP2B1 inhibitior	-	0.8615	86.15%
OATP1B1 inhibitior	+	0.9169	91.69%
OATP1B3 inhibitior	+	0.9541	95.41%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	-	0.7533	75.33%
P-glycoprotein inhibitior	-	0.6545	65.45%
P-glycoprotein substrate	-	0.8581	85.81%
CYP3A4 substrate	+	0.5785	57.85%
CYP2C9 substrate	+	0.5878	58.78%
CYP2D6 substrate	-	0.8517	85.17%
CYP3A4 inhibition	-	0.9053	90.53%
CYP2C9 inhibition	-	0.7826	78.26%
CYP2C19 inhibition	-	0.8909	89.09%
CYP2D6 inhibition	-	0.9721	97.21%
CYP1A2 inhibition	-	0.8797	87.97%
CYP2C8 inhibition	-	0.7600	76.00%
CYP inhibitory promiscuity	-	0.9808	98.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6594	65.94%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.8727	87.27%
Skin irritation	+	0.6076	60.76%
Skin corrosion	-	0.9084	90.84%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6573	65.73%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6415	64.15%
skin sensitisation	-	0.6832	68.32%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7326	73.26%
Acute Oral Toxicity (c)	II	0.4736	47.36%
Estrogen receptor binding	+	0.8646	86.46%
Androgen receptor binding	+	0.5637	56.37%
Thyroid receptor binding	+	0.6780	67.80%
Glucocorticoid receptor binding	+	0.7868	78.68%
Aromatase binding	+	0.5988	59.88%
PPAR gamma	-	0.4886	48.86%
Honey bee toxicity	-	0.9144	91.44%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9937	99.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.46%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.16%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.63%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.38%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.91%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.20%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.89%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.30%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.24%	99.23%

Plants that contains it

• Stillingia sanguinolenta

Cross-Links

• PubChem: 162908862
• LOTUS: LTS0180305
• wikiData: Q104978392