13-(Hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol

Details

• Internal ID: 8dc7d639-0571-4d33-a102-4103cb289cfd
• 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-2-ol
• SMILES (Canonical): CC1(CCCC2(C1CC(C34C2CCC(C3)(C=C4)CO)O)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CC(C34C2CCC(C3)(C=C4)CO)O)C)C
• InChI: InChI=1S/C20H32O2/c1-17(2)6-4-7-18(3)14-5-8-19(13-21)9-10-20(14,12-19)16(22)11-15(17)18/h9-10,14-16,21-22H,4-8,11-13H2,1-3H3
• InChI Key: JHHASXMVMHKBLP-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: 4.60
• 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	+	0.9963	99.63%
Caco-2	+	0.6978	69.78%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.4971	49.71%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8818	88.18%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7135	71.35%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.8860	88.60%
P-glycoprotein substrate	-	0.8264	82.64%
CYP3A4 substrate	+	0.6210	62.10%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.7520	75.20%
CYP3A4 inhibition	-	0.9098	90.98%
CYP2C9 inhibition	-	0.7637	76.37%
CYP2C19 inhibition	-	0.7986	79.86%
CYP2D6 inhibition	-	0.9370	93.70%
CYP1A2 inhibition	-	0.6842	68.42%
CYP2C8 inhibition	-	0.6015	60.15%
CYP inhibitory promiscuity	-	0.7784	77.84%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7001	70.01%
Eye corrosion	-	0.9819	98.19%
Eye irritation	-	0.9218	92.18%
Skin irritation	-	0.7054	70.54%
Skin corrosion	-	0.9677	96.77%
Ames mutagenesis	-	0.7715	77.15%
Human Ether-a-go-go-Related Gene inhibition	-	0.5644	56.44%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6327	63.27%
skin sensitisation	-	0.6028	60.28%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7798	77.98%
Acute Oral Toxicity (c)	III	0.8189	81.89%
Estrogen receptor binding	+	0.6634	66.34%
Androgen receptor binding	+	0.5957	59.57%
Thyroid receptor binding	+	0.6447	64.47%
Glucocorticoid receptor binding	+	0.6700	67.00%
Aromatase binding	+	0.5744	57.44%
PPAR gamma	-	0.6527	65.27%
Honey bee toxicity	-	0.8644	86.44%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9287	92.87%

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	96.69%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.35%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.40%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.99%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.54%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.62%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.75%	95.89%
CHEMBL1871	P10275	Androgen Receptor	81.96%	96.43%
CHEMBL238	Q01959	Dopamine transporter	81.70%	95.88%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.49%	95.50%
CHEMBL2581	P07339	Cathepsin D	81.18%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	81.14%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.77%	96.95%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	80.73%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	80.21%	98.10%

Plants that contains it

• Sideritis serrata

Cross-Links

• PubChem: 85362035
• LOTUS: LTS0033091
• wikiData: Q105127971