(2,3-Diacetyloxy-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate

Details

• Internal ID: 6e695d73-aacf-46d5-b23c-03a8fdda6883
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (2,3-diacetyloxy-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
• InChI: InChI=1S/C26H38O9/c1-11-15-8-16(30)20-25(7)18(33-12(2)27)9-17(31)24(5,6)21(25)19(34-13(3)28)23(35-14(4)29)26(20,10-15)22(11)32/h15-23,30-32H,1,8-10H2,2-7H3
• InChI Key: DRJJWTMAGJAYQX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₉
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.25158279 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	-	0.7099	70.99%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7325	73.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8700	87.00%
OATP1B3 inhibitior	-	0.2463	24.63%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5636	56.36%
P-glycoprotein inhibitior	-	0.4854	48.54%
P-glycoprotein substrate	-	0.6405	64.05%
CYP3A4 substrate	+	0.6532	65.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8407	84.07%
CYP3A4 inhibition	-	0.7951	79.51%
CYP2C9 inhibition	-	0.8059	80.59%
CYP2C19 inhibition	-	0.7661	76.61%
CYP2D6 inhibition	-	0.9291	92.91%
CYP1A2 inhibition	-	0.8356	83.56%
CYP2C8 inhibition	-	0.6779	67.79%
CYP inhibitory promiscuity	-	0.9234	92.34%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6192	61.92%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.8819	88.19%
Skin irritation	-	0.5280	52.80%
Skin corrosion	-	0.9314	93.14%
Ames mutagenesis	-	0.7142	71.42%
Human Ether-a-go-go-Related Gene inhibition	-	0.3987	39.87%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.6383	63.83%
skin sensitisation	-	0.6442	64.42%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.6164	61.64%
Acute Oral Toxicity (c)	I	0.4192	41.92%
Estrogen receptor binding	+	0.7945	79.45%
Androgen receptor binding	+	0.6370	63.70%
Thyroid receptor binding	+	0.5199	51.99%
Glucocorticoid receptor binding	+	0.6269	62.69%
Aromatase binding	+	0.5884	58.84%
PPAR gamma	+	0.6534	65.34%
Honey bee toxicity	-	0.6371	63.71%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5355	53.55%
Fish aquatic toxicity	+	0.9953	99.53%

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	97.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.38%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.73%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	88.15%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.57%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.54%	82.69%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.45%	97.21%
CHEMBL2581	P07339	Cathepsin D	83.23%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.98%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.32%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.55%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.24%	91.24%
CHEMBL4040	P28482	MAP kinase ERK2	80.19%	83.82%

Plants that contains it

• Isodon nervosus

Cross-Links

• PubChem: 74336995
• LOTUS: LTS0265911
• wikiData: Q104987444