5,5,14-Trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,13,16-hexol

Details

• Internal ID: cc75e782-4ebf-4993-b0db-2f3593255e6d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,13,16-hexol
• SMILES (Canonical): CC1CC23CC(C4(C(C(C(C4(C)C)O)O)C(=C)C2CCC1(C3O)O)O)O
• SMILES (Isomeric): CC1CC23CC(C4(C(C(C(C4(C)C)O)O)C(=C)C2CCC1(C3O)O)O)O
• InChI: InChI=1S/C20H32O6/c1-9-7-18-8-12(21)20(26)13(14(22)15(23)17(20,3)4)10(2)11(18)5-6-19(9,25)16(18)24/h9,11-16,21-26H,2,5-8H2,1,3-4H3
• InChI Key: SHJPEVHCZVXORT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₆
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.21988874 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.06
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9673	96.73%
Caco-2	-	0.7889	78.89%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4628	46.28%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9111	91.11%
OATP1B3 inhibitior	+	0.8608	86.08%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7321	73.21%
BSEP inhibitior	-	0.9421	94.21%
P-glycoprotein inhibitior	-	0.8552	85.52%
P-glycoprotein substrate	-	0.6610	66.10%
CYP3A4 substrate	+	0.6225	62.25%
CYP2C9 substrate	+	0.5875	58.75%
CYP2D6 substrate	-	0.7710	77.10%
CYP3A4 inhibition	-	0.8768	87.68%
CYP2C9 inhibition	-	0.6451	64.51%
CYP2C19 inhibition	-	0.6716	67.16%
CYP2D6 inhibition	-	0.9377	93.77%
CYP1A2 inhibition	-	0.7479	74.79%
CYP2C8 inhibition	-	0.7511	75.11%
CYP inhibitory promiscuity	-	0.9296	92.96%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6533	65.33%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9331	93.31%
Skin irritation	+	0.5448	54.48%
Skin corrosion	-	0.9260	92.60%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4778	47.78%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5051	50.51%
skin sensitisation	-	0.6908	69.08%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.7121	71.21%
Acute Oral Toxicity (c)	I	0.5019	50.19%
Estrogen receptor binding	+	0.8009	80.09%
Androgen receptor binding	+	0.6471	64.71%
Thyroid receptor binding	+	0.6511	65.11%
Glucocorticoid receptor binding	+	0.7898	78.98%
Aromatase binding	+	0.7224	72.24%
PPAR gamma	+	0.5248	52.48%
Honey bee toxicity	-	0.8654	86.54%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9873	98.73%

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	95.74%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.90%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.87%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.32%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	86.58%	95.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.30%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.98%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.69%	91.11%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.77%	95.50%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	82.39%	95.27%
CHEMBL221	P23219	Cyclooxygenase-1	81.43%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	81.15%	94.75%

Plants that contains it

• Craibiodendron henryi

Cross-Links

• PubChem: 162903476
• LOTUS: LTS0250383
• wikiData: Q105253014