5,5,9,13-Tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-6,13-diol

Details

• Internal ID: af1aa104-b946-443f-9184-371fa5d85665
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
• IUPAC Name: 5,5,9,13-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-6,13-diol
• SMILES (Canonical): CC1(C2CCC34CC(C(CC3C2(CCC1O)C)C=C4)(C)O)C
• SMILES (Isomeric): CC1(C2CCC34CC(C(CC3C2(CCC1O)C)C=C4)(C)O)C
• InChI: InChI=1S/C20H32O2/c1-17(2)14-6-10-20-9-5-13(19(4,22)12-20)11-15(20)18(14,3)8-7-16(17)21/h5,9,13-16,21-22H,6-8,10-12H2,1-4H3
• InChI Key: SSGGJEQQCQEEEL-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): 40.50 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.92
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.7282	72.82%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6079	60.79%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9260	92.60%
OATP1B3 inhibitior	+	0.9673	96.73%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.4582	45.82%
P-glycoprotein inhibitior	-	0.8929	89.29%
P-glycoprotein substrate	-	0.8273	82.73%
CYP3A4 substrate	+	0.6462	64.62%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.7699	76.99%
CYP3A4 inhibition	-	0.8526	85.26%
CYP2C9 inhibition	-	0.9054	90.54%
CYP2C19 inhibition	-	0.7203	72.03%
CYP2D6 inhibition	-	0.9613	96.13%
CYP1A2 inhibition	-	0.5700	57.00%
CYP2C8 inhibition	-	0.8103	81.03%
CYP inhibitory promiscuity	-	0.8530	85.30%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6353	63.53%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.9502	95.02%
Skin irritation	+	0.5460	54.60%
Skin corrosion	-	0.9530	95.30%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5735	57.35%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6135	61.35%
skin sensitisation	+	0.6375	63.75%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7582	75.82%
Acute Oral Toxicity (c)	III	0.8552	85.52%
Estrogen receptor binding	+	0.8011	80.11%
Androgen receptor binding	+	0.5545	55.45%
Thyroid receptor binding	+	0.7296	72.96%
Glucocorticoid receptor binding	+	0.8313	83.13%
Aromatase binding	+	0.6515	65.15%
PPAR gamma	-	0.6836	68.36%
Honey bee toxicity	-	0.8233	82.33%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9763	97.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	93.77%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.48%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.10%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	91.63%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.28%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.53%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.65%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.17%	97.25%
CHEMBL1871	P10275	Androgen Receptor	88.08%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.89%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.27%	85.30%
CHEMBL1937	Q92769	Histone deacetylase 2	81.44%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.25%	95.89%

Plants that contains it

• Dendroviguiera insignis

Cross-Links

• PubChem: 162942043
• LOTUS: LTS0178506
• wikiData: Q105259652