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

Details

• Internal ID: 2a1e7946-390c-4f1e-858a-2af75eff2ba4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (2,15-diacetyloxy-6,8-dihydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
• InChI: InChI=1S/C26H36O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(31)9-17(30)24(5,6)21(25)19(32)23(35-14(4)29)26(20,10-15)22(11)34-13(3)28/h15-18,20-23,30-31H,1,8-10H2,2-7H3
• InChI Key: GXBBMGOUPZDGKP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₉
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.23593272 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 9
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9826	98.26%
Caco-2	-	0.6485	64.85%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6311	63.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8791	87.91%
OATP1B3 inhibitior	+	0.8657	86.57%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6231	62.31%
P-glycoprotein inhibitior	+	0.6527	65.27%
P-glycoprotein substrate	-	0.5876	58.76%
CYP3A4 substrate	+	0.6887	68.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8435	84.35%
CYP3A4 inhibition	-	0.7441	74.41%
CYP2C9 inhibition	-	0.8308	83.08%
CYP2C19 inhibition	-	0.8365	83.65%
CYP2D6 inhibition	-	0.9232	92.32%
CYP1A2 inhibition	-	0.8792	87.92%
CYP2C8 inhibition	-	0.7414	74.14%
CYP inhibitory promiscuity	-	0.9173	91.73%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6186	61.86%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.8878	88.78%
Skin irritation	-	0.5441	54.41%
Skin corrosion	-	0.9319	93.19%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4394	43.94%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.5033	50.33%
skin sensitisation	-	0.6009	60.09%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.7404	74.04%
Acute Oral Toxicity (c)	I	0.4224	42.24%
Estrogen receptor binding	+	0.7745	77.45%
Androgen receptor binding	+	0.6492	64.92%
Thyroid receptor binding	+	0.5529	55.29%
Glucocorticoid receptor binding	+	0.6309	63.09%
Aromatase binding	+	0.6532	65.32%
PPAR gamma	+	0.6287	62.87%
Honey bee toxicity	-	0.5763	57.63%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9928	99.28%

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	95.37%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.53%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	90.74%	91.19%
CHEMBL2581	P07339	Cathepsin D	89.62%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	87.18%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.50%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.64%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.26%	95.56%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.72%	97.28%
CHEMBL4040	P28482	MAP kinase ERK2	80.90%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.32%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.13%	100.00%

Plants that contains it

• Isodon nervosus

Cross-Links

• PubChem: 74337032
• LOTUS: LTS0022805
• wikiData: Q105022958