5,5,9-Trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol

Details

• Internal ID: 6159cee3-e63c-4193-990a-3d876b49ca34
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol
• SMILES (Canonical): CC1(CCCC2(C1CCC34C2CCC(C3O)C(=C)C4)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CCC34C2CCC(C3O)C(=C)C4)C)C
• InChI: InChI=1S/C20H32O/c1-13-12-20-11-8-15-18(2,3)9-5-10-19(15,4)16(20)7-6-14(13)17(20)21/h14-17,21H,1,5-12H2,2-4H3
• InChI Key: RXZQOMQVGFBYBB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O
• Molecular Weight: 288.50 g/mol
• Exact Mass: 288.245315640 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 4.95
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.6758	67.58%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.5283	52.83%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8751	87.51%
OATP1B3 inhibitior	-	0.2960	29.60%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6559	65.59%
P-glycoprotein inhibitior	-	0.8454	84.54%
P-glycoprotein substrate	-	0.9101	91.01%
CYP3A4 substrate	+	0.5656	56.56%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.7196	71.96%
CYP3A4 inhibition	-	0.8384	83.84%
CYP2C9 inhibition	-	0.5138	51.38%
CYP2C19 inhibition	-	0.5369	53.69%
CYP2D6 inhibition	-	0.9185	91.85%
CYP1A2 inhibition	-	0.7234	72.34%
CYP2C8 inhibition	-	0.6555	65.55%
CYP inhibitory promiscuity	-	0.7043	70.43%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5908	59.08%
Eye corrosion	-	0.9747	97.47%
Eye irritation	-	0.5983	59.83%
Skin irritation	+	0.5517	55.17%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5443	54.43%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.7084	70.84%
skin sensitisation	+	0.6253	62.53%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.5628	56.28%
Acute Oral Toxicity (c)	III	0.7780	77.80%
Estrogen receptor binding	+	0.7282	72.82%
Androgen receptor binding	+	0.6154	61.54%
Thyroid receptor binding	+	0.6749	67.49%
Glucocorticoid receptor binding	+	0.8081	80.81%
Aromatase binding	+	0.7031	70.31%
PPAR gamma	-	0.7105	71.05%
Honey bee toxicity	-	0.8951	89.51%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9971	99.71%

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	97.97%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.11%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.28%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.62%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.47%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	85.37%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.02%	92.94%
CHEMBL237	P41145	Kappa opioid receptor	83.94%	98.10%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.81%	93.04%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.35%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.47%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.33%	95.50%

Plants that contains it

• Nardia scalaris

Cross-Links

• PubChem: 162975750
• LOTUS: LTS0204383
• wikiData: Q105247391