5-(Hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-13-ol

Details

• Internal ID: cdb927c5-6166-4c1e-b454-24bff850c1ac
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-13-ol
• SMILES (Canonical): CC1(CCCC2(C1CCC34C2CCC(C3)(C(=C)C4)O)C)CO
• SMILES (Isomeric): CC1(CCCC2(C1CCC34C2CCC(C3)(C(=C)C4)O)C)CO
• InChI: InChI=1S/C20H32O2/c1-14-11-19-9-5-15-17(2,13-21)7-4-8-18(15,3)16(19)6-10-20(14,22)12-19/h15-16,21-22H,1,4-13H2,2-3H3
• InChI Key: DMNRMQZQSQMOKH-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: 3.90
• Atomic LogP (AlogP): 4.06
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.8700	87.00%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.6020	60.20%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.8764	87.64%
OATP1B3 inhibitior	+	0.9699	96.99%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6054	60.54%
BSEP inhibitior	-	0.6526	65.26%
P-glycoprotein inhibitior	-	0.9129	91.29%
P-glycoprotein substrate	-	0.7777	77.77%
CYP3A4 substrate	+	0.5695	56.95%
CYP2C9 substrate	-	0.5701	57.01%
CYP2D6 substrate	-	0.7789	77.89%
CYP3A4 inhibition	-	0.8018	80.18%
CYP2C9 inhibition	-	0.8621	86.21%
CYP2C19 inhibition	-	0.8334	83.34%
CYP2D6 inhibition	-	0.9113	91.13%
CYP1A2 inhibition	-	0.8070	80.70%
CYP2C8 inhibition	-	0.7466	74.66%
CYP inhibitory promiscuity	-	0.7144	71.44%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6224	62.24%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.6202	62.02%
Skin irritation	-	0.6518	65.18%
Skin corrosion	-	0.9554	95.54%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3892	38.92%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6701	67.01%
skin sensitisation	-	0.7105	71.05%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.6436	64.36%
Acute Oral Toxicity (c)	III	0.7145	71.45%
Estrogen receptor binding	+	0.6330	63.30%
Androgen receptor binding	+	0.6392	63.92%
Thyroid receptor binding	+	0.5495	54.95%
Glucocorticoid receptor binding	+	0.7498	74.98%
Aromatase binding	+	0.6013	60.13%
PPAR gamma	-	0.7187	71.87%
Honey bee toxicity	-	0.9170	91.70%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9812	98.12%

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	97.58%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.62%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.14%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.43%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.02%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.40%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.55%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.19%	94.45%
CHEMBL237	P41145	Kappa opioid receptor	84.02%	98.10%
CHEMBL1977	P11473	Vitamin D receptor	82.90%	99.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.29%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.48%	94.75%

Plants that contains it

• Bruguiera gymnorhiza

Cross-Links

• PubChem: 13890816
• LOTUS: LTS0029246
• wikiData: Q104985229