(13R)-5-methoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1,3,5,7,10,14-hexaene-4,13-diol

Details

• Internal ID: b76841bf-3b29-4ae5-962d-b25274adf987
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (13R)-5-methoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1,3,5,7,10,14-hexaene-4,13-diol
• InChI: InChI=1S/C21H26O3/c1-12(2)15-10-13-6-8-17-14(7-9-18(22)21(17,3)4)11-16(13)19(23)20(15)24-5/h7-12,18,22-23H,6H2,1-5H3/t18-/m1/s1
• InChI Key: OIJGSCCWBLTLDK-GOSISDBHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₃
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.18819469 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.35
• H-Bond Acceptor: 3
• 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	+	0.9947	99.47%
Caco-2	+	0.7935	79.35%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7480	74.80%
OATP2B1 inhibitior	-	0.8506	85.06%
OATP1B1 inhibitior	+	0.8553	85.53%
OATP1B3 inhibitior	+	0.9552	95.52%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7740	77.40%
P-glycoprotein inhibitior	-	0.7630	76.30%
P-glycoprotein substrate	-	0.5452	54.52%
CYP3A4 substrate	+	0.6215	62.15%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	+	0.3512	35.12%
CYP3A4 inhibition	+	0.5075	50.75%
CYP2C9 inhibition	+	0.7679	76.79%
CYP2C19 inhibition	+	0.8181	81.81%
CYP2D6 inhibition	-	0.6917	69.17%
CYP1A2 inhibition	+	0.7045	70.45%
CYP2C8 inhibition	-	0.6800	68.00%
CYP inhibitory promiscuity	+	0.8647	86.47%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8571	85.71%
Carcinogenicity (trinary)	Non-required	0.5197	51.97%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.8597	85.97%
Skin irritation	-	0.6611	66.11%
Skin corrosion	-	0.9203	92.03%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4428	44.28%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.6711	67.11%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8971	89.71%
Acute Oral Toxicity (c)	III	0.7282	72.82%
Estrogen receptor binding	+	0.8170	81.70%
Androgen receptor binding	-	0.6360	63.60%
Thyroid receptor binding	+	0.7822	78.22%
Glucocorticoid receptor binding	+	0.7018	70.18%
Aromatase binding	+	0.8630	86.30%
PPAR gamma	+	0.6924	69.24%
Honey bee toxicity	-	0.7705	77.05%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9856	98.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.43%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.88%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.43%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.89%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.75%	99.15%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.82%	93.99%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.30%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.48%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.08%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.04%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.69%	95.89%
CHEMBL4444	P04070	Vitamin K-dependent protein C	82.10%	93.89%
CHEMBL4208	P20618	Proteasome component C5	81.60%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.92%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.18%	95.56%

Plants that contains it

• Taxus mairei

Cross-Links

• PubChem: 162857250
• LOTUS: LTS0133387
• wikiData: Q105192544