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

Details

• Internal ID: 4f2846d5-7ab9-4495-a80e-f880854f8880
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (2-acetyloxy-3,6,8,15-tetrahydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
• InChI: InChI=1S/C24H36O8/c1-10-13-7-14(31-11(2)25)18-23(6)16(28)8-15(27)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: BFHFKHSUQILWLL-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	+	0.9774	97.74%
Caco-2	-	0.6805	68.05%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6681	66.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9112	91.12%
OATP1B3 inhibitior	+	0.7964	79.64%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6785	67.85%
P-glycoprotein inhibitior	-	0.5620	56.20%
P-glycoprotein substrate	-	0.6393	63.93%
CYP3A4 substrate	+	0.6464	64.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8407	84.07%
CYP3A4 inhibition	-	0.7857	78.57%
CYP2C9 inhibition	-	0.7854	78.54%
CYP2C19 inhibition	-	0.7966	79.66%
CYP2D6 inhibition	-	0.9216	92.16%
CYP1A2 inhibition	-	0.8658	86.58%
CYP2C8 inhibition	-	0.5936	59.36%
CYP inhibitory promiscuity	-	0.9050	90.50%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6463	64.63%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9162	91.62%
Skin irritation	-	0.5500	55.00%
Skin corrosion	-	0.9287	92.87%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6577	65.77%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.6775	67.75%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.6871	68.71%
Acute Oral Toxicity (c)	I	0.4218	42.18%
Estrogen receptor binding	+	0.7986	79.86%
Androgen receptor binding	+	0.5945	59.45%
Thyroid receptor binding	+	0.5277	52.77%
Glucocorticoid receptor binding	+	0.6614	66.14%
Aromatase binding	+	0.6526	65.26%
PPAR gamma	+	0.6519	65.19%
Honey bee toxicity	-	0.6324	63.24%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5255	52.55%
Fish aquatic toxicity	+	0.9940	99.40%

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	97.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.50%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.88%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	86.70%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.90%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.47%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.30%	91.24%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.51%	82.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.46%	96.95%
CHEMBL2581	P07339	Cathepsin D	81.04%	98.95%

Plants that contains it

• Isodon nervosus

Cross-Links

• PubChem: 74337030
• LOTUS: LTS0235937
• wikiData: Q104934174