5,9-Dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid

Details

• Internal ID: 15787731-3fd8-4b5b-a9b4-c4cb17d4c3a7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
• IUPAC Name: 5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
• SMILES (Canonical): CC12CCCC(C1CCC34C2CC(CC3)C(=C)C4)(C)C(=O)O
• SMILES (Isomeric): CC12CCCC(C1CCC34C2CC(CC3)C(=C)C4)(C)C(=O)O
• InChI: InChI=1S/C20H30O2/c1-13-12-20-9-5-14(13)11-16(20)18(2)7-4-8-19(3,17(21)22)15(18)6-10-20/h14-16H,1,4-12H2,2-3H3,(H,21,22)
• InChI Key: KBVCTDDCRBZGIO-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: 5.40
• 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	+	0.9962	99.62%
Caco-2	+	0.8572	85.72%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4307	43.07%
OATP2B1 inhibitior	-	0.8625	86.25%
OATP1B1 inhibitior	+	0.8614	86.14%
OATP1B3 inhibitior	-	0.3252	32.52%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.5748	57.48%
P-glycoprotein inhibitior	-	0.7616	76.16%
P-glycoprotein substrate	-	0.8148	81.48%
CYP3A4 substrate	+	0.5999	59.99%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8595	85.95%
CYP3A4 inhibition	-	0.7641	76.41%
CYP2C9 inhibition	+	0.5757	57.57%
CYP2C19 inhibition	+	0.5393	53.93%
CYP2D6 inhibition	-	0.9188	91.88%
CYP1A2 inhibition	-	0.8057	80.57%
CYP2C8 inhibition	-	0.7656	76.56%
CYP inhibitory promiscuity	-	0.9073	90.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5746	57.46%
Eye corrosion	-	0.9527	95.27%
Eye irritation	-	0.6155	61.55%
Skin irritation	-	0.6606	66.06%
Skin corrosion	-	0.9805	98.05%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4323	43.23%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7084	70.84%
skin sensitisation	+	0.8121	81.21%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5752	57.52%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5135	51.35%
Acute Oral Toxicity (c)	III	0.7676	76.76%
Estrogen receptor binding	+	0.8110	81.10%
Androgen receptor binding	+	0.5713	57.13%
Thyroid receptor binding	+	0.7418	74.18%
Glucocorticoid receptor binding	+	0.8875	88.75%
Aromatase binding	+	0.7191	71.91%
PPAR gamma	-	0.5247	52.47%
Honey bee toxicity	-	0.9140	91.40%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.09%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.33%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.11%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.26%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.51%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.97%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.22%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.57%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.06%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.96%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	80.18%	90.17%

Plants that contains it

• Cassinia aculeata

Cross-Links

• PubChem: 14707085
• LOTUS: LTS0132519
• wikiData: Q105138543