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

Details

• Internal ID: 9e7adf8f-5415-4b80-8dee-2cbffe6c4106
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (2-acetyloxy-3,6,11,15-tetrahydroxy-5,5,9-trimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
• InChI: InChI=1S/C24H36O8/c1-10-13-7-14(27)18-23(6)16(31-11(2)25)8-15(28)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-21,27-30H,1,7-9H2,2-6H3
• InChI Key: HECWDTDKEDBDEH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₈
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.24101810 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.94
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	-	0.7431	74.31%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7325	73.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8833	88.33%
OATP1B3 inhibitior	-	0.2463	24.63%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7525	75.25%
P-glycoprotein inhibitior	-	0.6217	62.17%
P-glycoprotein substrate	-	0.6320	63.20%
CYP3A4 substrate	+	0.6464	64.64%
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	-	0.6150	61.50%
CYP inhibitory promiscuity	-	0.9234	92.34%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6192	61.92%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9182	91.82%
Skin irritation	-	0.5280	52.80%
Skin corrosion	-	0.9314	93.14%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4728	47.28%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5577	55.77%
skin sensitisation	-	0.6442	64.42%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.7274	72.74%
Acute Oral Toxicity (c)	I	0.4192	41.92%
Estrogen receptor binding	+	0.7841	78.41%
Androgen receptor binding	+	0.6360	63.60%
Thyroid receptor binding	+	0.5149	51.49%
Glucocorticoid receptor binding	+	0.6470	64.70%
Aromatase binding	+	0.6595	65.95%
PPAR gamma	+	0.6184	61.84%
Honey bee toxicity	-	0.6051	60.51%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5455	54.55%
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	98.07%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.72%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.13%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	86.72%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.26%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.37%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.52%	82.69%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.26%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.12%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.99%	97.21%
CHEMBL2581	P07339	Cathepsin D	80.59%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.28%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.01%	95.56%

Plants that contains it

• Isodon nervosus

Cross-Links

• PubChem: 74337034
• LOTUS: LTS0028544
• wikiData: Q105026742