(6,13-Dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate

Details

• Internal ID: b2e33744-1740-4e35-b5c6-dffcd2d385cf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
• InChI: InChI=1S/C22H32O5/c1-12-18(25)21-9-6-15-19(3,4)16(24)7-8-20(15,5)17(21)14(27-13(2)23)10-22(12,26)11-21/h14-17,24,26H,1,6-11H2,2-5H3
• InChI Key: WHZLWVSNLYWKSA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₅
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.22497412 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.78
• H-Bond Acceptor: 5
• 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	+	0.9899	98.99%
Caco-2	+	0.6783	67.83%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7946	79.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9182	91.82%
OATP1B3 inhibitior	-	0.5670	56.70%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7103	71.03%
BSEP inhibitior	-	0.5225	52.25%
P-glycoprotein inhibitior	-	0.6354	63.54%
P-glycoprotein substrate	-	0.8516	85.16%
CYP3A4 substrate	+	0.7141	71.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8829	88.29%
CYP3A4 inhibition	-	0.7753	77.53%
CYP2C9 inhibition	-	0.6444	64.44%
CYP2C19 inhibition	-	0.8002	80.02%
CYP2D6 inhibition	-	0.9587	95.87%
CYP1A2 inhibition	-	0.7416	74.16%
CYP2C8 inhibition	-	0.7828	78.28%
CYP inhibitory promiscuity	-	0.9348	93.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6327	63.27%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.8567	85.67%
Skin irritation	+	0.6064	60.64%
Skin corrosion	-	0.9392	93.92%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4330	43.30%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.6931	69.31%
skin sensitisation	-	0.6955	69.55%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	1.0000	100.00%
Nephrotoxicity	-	0.6032	60.32%
Acute Oral Toxicity (c)	I	0.6422	64.22%
Estrogen receptor binding	+	0.8103	81.03%
Androgen receptor binding	+	0.6506	65.06%
Thyroid receptor binding	+	0.6375	63.75%
Glucocorticoid receptor binding	+	0.7764	77.64%
Aromatase binding	+	0.5961	59.61%
PPAR gamma	+	0.5371	53.71%
Honey bee toxicity	-	0.7585	75.85%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5950	59.50%
Fish aquatic toxicity	+	1.0000	100.00%

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	94.65%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.33%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.30%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	89.73%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.60%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.92%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.83%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.41%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.13%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	84.96%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.93%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	84.21%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.72%	95.89%
CHEMBL2581	P07339	Cathepsin D	81.53%	98.95%

Plants that contains it

• Isodon pharicus

Cross-Links

• PubChem: 72745178
• LOTUS: LTS0162980
• wikiData: Q105306088