13-(Hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol

Details

• Internal ID: 15bee0d1-6f3f-4ebf-a6b3-2fe592b15565
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol
• SMILES (Canonical): CC1(C2CCC34CC(CCC3C2(CCC1O)C)(C=C4)CO)C
• SMILES (Isomeric): CC1(C2CCC34CC(CCC3C2(CCC1O)C)(C=C4)CO)C
• InChI: InChI=1S/C20H32O2/c1-17(2)14-5-9-20-11-10-19(12-20,13-21)8-4-15(20)18(14,3)7-6-16(17)22/h10-11,14-16,21-22H,4-9,12-13H2,1-3H3
• InChI Key: MMESLTYYLMNRJY-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: 4.40
• Atomic LogP (AlogP): 3.92
• 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	+	0.9961	99.61%
Caco-2	+	0.7088	70.88%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5062	50.62%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9106	91.06%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6885	68.85%
BSEP inhibitior	+	0.6391	63.91%
P-glycoprotein inhibitior	-	0.8923	89.23%
P-glycoprotein substrate	-	0.8801	88.01%
CYP3A4 substrate	+	0.6101	61.01%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.7520	75.20%
CYP3A4 inhibition	-	0.8820	88.20%
CYP2C9 inhibition	-	0.8141	81.41%
CYP2C19 inhibition	-	0.8396	83.96%
CYP2D6 inhibition	-	0.9466	94.66%
CYP1A2 inhibition	-	0.6855	68.55%
CYP2C8 inhibition	-	0.8001	80.01%
CYP inhibitory promiscuity	-	0.7435	74.35%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6912	69.12%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9142	91.42%
Skin irritation	-	0.6413	64.13%
Skin corrosion	-	0.9640	96.40%
Ames mutagenesis	-	0.7278	72.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5318	53.18%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6601	66.01%
skin sensitisation	-	0.6594	65.94%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8241	82.41%
Acute Oral Toxicity (c)	III	0.7765	77.65%
Estrogen receptor binding	+	0.7860	78.60%
Androgen receptor binding	+	0.5754	57.54%
Thyroid receptor binding	+	0.6688	66.88%
Glucocorticoid receptor binding	+	0.7840	78.40%
Aromatase binding	+	0.6930	69.30%
PPAR gamma	-	0.5822	58.22%
Honey bee toxicity	-	0.8666	86.66%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9589	95.89%

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	95.42%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.34%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	90.30%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.62%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.93%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.81%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.86%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.71%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	85.41%	83.82%
CHEMBL2581	P07339	Cathepsin D	81.65%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.50%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.43%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.46%	95.50%

Plants that contains it

• Ozothamnus argophyllus

Cross-Links

• PubChem: 13892692
• LOTUS: LTS0105872
• wikiData: Q105167694