13-(Hydroxymethyl)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid

Details

• Internal ID: e970296b-1fd8-4d42-922f-848019450cd3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
• IUPAC Name: 13-(hydroxymethyl)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
• InChI: InChI=1S/C20H32O3/c1-18-6-3-7-19(2,17(22)23)15(18)5-9-20-8-4-13(10-16(18)20)14(11-20)12-21/h13-16,21H,3-12H2,1-2H3,(H,22,23)
• InChI Key: DCOUNUNOWWJFAA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.09
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9902	99.02%
Caco-2	+	0.6187	61.87%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6972	69.72%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.8363	83.63%
OATP1B3 inhibitior	+	0.8798	87.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5916	59.16%
BSEP inhibitior	+	0.6526	65.26%
P-glycoprotein inhibitior	-	0.8177	81.77%
P-glycoprotein substrate	-	0.7535	75.35%
CYP3A4 substrate	+	0.6106	61.06%
CYP2C9 substrate	-	0.6056	60.56%
CYP2D6 substrate	-	0.8558	85.58%
CYP3A4 inhibition	-	0.8372	83.72%
CYP2C9 inhibition	-	0.6225	62.25%
CYP2C19 inhibition	-	0.8805	88.05%
CYP2D6 inhibition	-	0.9312	93.12%
CYP1A2 inhibition	-	0.7471	74.71%
CYP2C8 inhibition	-	0.8135	81.35%
CYP inhibitory promiscuity	-	0.8895	88.95%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6701	67.01%
Eye corrosion	-	0.9468	94.68%
Eye irritation	-	0.9244	92.44%
Skin irritation	-	0.9147	91.47%
Skin corrosion	-	0.9893	98.93%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5902	59.02%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6452	64.52%
skin sensitisation	-	0.6698	66.98%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6808	68.08%
Estrogen receptor binding	+	0.8683	86.83%
Androgen receptor binding	+	0.5668	56.68%
Thyroid receptor binding	+	0.6676	66.76%
Glucocorticoid receptor binding	+	0.8096	80.96%
Aromatase binding	+	0.7557	75.57%
PPAR gamma	+	0.5466	54.66%
Honey bee toxicity	-	0.9325	93.25%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9896	98.96%

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	94.88%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.51%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.43%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.98%	95.50%
CHEMBL4040	P28482	MAP kinase ERK2	87.63%	83.82%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.46%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.66%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	84.14%	90.17%
CHEMBL237	P41145	Kappa opioid receptor	84.14%	98.10%
CHEMBL268	P43235	Cathepsin K	83.91%	96.85%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.24%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.52%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.25%	91.19%

Plants that contains it

• Mallotus nudiflorus

Cross-Links

• PubChem: 162916275
• LOTUS: LTS0170727
• wikiData: Q104975755