5,5,9-Trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid

Details

• Internal ID: d426d923-c5e5-484e-a933-f1348bbb7e5f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid
• SMILES (Canonical): CC1(CCCC2(C1CCC34C2CCC(C3)C(=C4)C(=O)O)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CCC34C2CCC(C3)C(=C4)C(=O)O)C)C
• InChI: InChI=1S/C20H30O2/c1-18(2)8-4-9-19(3)15(18)7-10-20-11-13(5-6-16(19)20)14(12-20)17(21)22/h12-13,15-16H,4-11H2,1-3H3,(H,21,22)
• InChI Key: DULGJEIWRQIEDP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 5.04
• 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	+	0.9949	99.49%
Caco-2	+	0.7592	75.92%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.3908	39.08%
OATP2B1 inhibitior	-	0.8672	86.72%
OATP1B1 inhibitior	+	0.9044	90.44%
OATP1B3 inhibitior	-	0.2756	27.56%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.5753	57.53%
P-glycoprotein inhibitior	-	0.7190	71.90%
P-glycoprotein substrate	-	0.8714	87.14%
CYP3A4 substrate	+	0.5353	53.53%
CYP2C9 substrate	-	0.7996	79.96%
CYP2D6 substrate	-	0.8936	89.36%
CYP3A4 inhibition	-	0.9454	94.54%
CYP2C9 inhibition	-	0.5364	53.64%
CYP2C19 inhibition	+	0.6185	61.85%
CYP2D6 inhibition	-	0.9092	90.92%
CYP1A2 inhibition	-	0.8118	81.18%
CYP2C8 inhibition	-	0.6704	67.04%
CYP inhibitory promiscuity	-	0.8318	83.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6162	61.62%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.8667	86.67%
Skin irritation	-	0.5352	53.52%
Skin corrosion	-	0.9774	97.74%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5486	54.86%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.6923	69.23%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6255	62.55%
Acute Oral Toxicity (c)	III	0.8057	80.57%
Estrogen receptor binding	+	0.9129	91.29%
Androgen receptor binding	-	0.5275	52.75%
Thyroid receptor binding	+	0.8229	82.29%
Glucocorticoid receptor binding	+	0.8567	85.67%
Aromatase binding	+	0.7182	71.82%
PPAR gamma	+	0.5950	59.50%
Honey bee toxicity	-	0.9128	91.28%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
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	95.16%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.95%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.93%	96.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.70%	93.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	87.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	83.61%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.20%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	83.15%	92.50%
CHEMBL221	P23219	Cyclooxygenase-1	82.37%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.76%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.37%	95.50%
CHEMBL5028	O14672	ADAM10	81.00%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.53%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.06%	100.00%

Plants that contains it

• Peteravenia malvaefolia

Cross-Links

• PubChem: 90658968
• LOTUS: LTS0246888
• wikiData: Q104989309