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

Details

• Internal ID: deaeef76-0195-4e1b-8a14-375eeebf68dd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-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/C20H32O2/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/h13-16H,4-12H2,1-3H3,(H,21,22)
• InChI Key: KNCGYSOHQZGPKT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 5.12
• 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	+	0.9955	99.55%
Caco-2	+	0.6392	63.92%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4980	49.80%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9204	92.04%
OATP1B3 inhibitior	+	0.8460	84.60%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.7183	71.83%
P-glycoprotein inhibitior	-	0.7749	77.49%
P-glycoprotein substrate	-	0.9125	91.25%
CYP3A4 substrate	+	0.5845	58.45%
CYP2C9 substrate	-	0.5759	57.59%
CYP2D6 substrate	-	0.8558	85.58%
CYP3A4 inhibition	-	0.9547	95.47%
CYP2C9 inhibition	-	0.5313	53.13%
CYP2C19 inhibition	-	0.6604	66.04%
CYP2D6 inhibition	-	0.9534	95.34%
CYP1A2 inhibition	-	0.7635	76.35%
CYP2C8 inhibition	-	0.7301	73.01%
CYP inhibitory promiscuity	-	0.9569	95.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6466	64.66%
Eye corrosion	-	0.9402	94.02%
Eye irritation	-	0.7821	78.21%
Skin irritation	-	0.6878	68.78%
Skin corrosion	-	0.9739	97.39%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7274	72.74%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	+	0.5321	53.21%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6890	68.90%
Acute Oral Toxicity (c)	III	0.7294	72.94%
Estrogen receptor binding	+	0.8954	89.54%
Androgen receptor binding	+	0.5261	52.61%
Thyroid receptor binding	+	0.6597	65.97%
Glucocorticoid receptor binding	+	0.6988	69.88%
Aromatase binding	+	0.6615	66.15%
PPAR gamma	-	0.5257	52.57%
Honey bee toxicity	-	0.9026	90.26%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9953	99.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.43%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.32%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.05%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.89%	96.61%
CHEMBL268	P43235	Cathepsin K	86.42%	96.85%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.66%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.27%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	81.56%	98.10%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.39%	93.04%
CHEMBL5255	O00206	Toll-like receptor 4	81.00%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.84%	91.19%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	80.62%	100.00%

Plants that contains it

• Annona glabra
• Aristolochia triangularis
• Macaranga tanarius

Cross-Links

• PubChem: 14335951
• LOTUS: LTS0200348
• wikiData: Q105143322