[(1R,3E,6S,8S,10R,11R,12S,15S)-11-acetyloxy-10-hydroxy-6,12,16-trimethyl-2-methylidene-8-tricyclo[7.5.2.012,15]hexadeca-3,9(16)-dienyl] acetate

Details

• Internal ID: 18c95933-3995-44a4-948e-04178130c28a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(1R,3E,6S,8S,10R,11R,12S,15S)-11-acetyloxy-10-hydroxy-6,12,16-trimethyl-2-methylidene-8-tricyclo[7.5.2.012,15]hexadeca-3,9(16)-dienyl] acetate
• InChI: InChI=1S/C24H34O5/c1-13-8-7-9-14(2)18-10-11-24(6)21(18)15(3)20(19(12-13)28-16(4)25)22(27)23(24)29-17(5)26/h7,9,13,18-19,21-23,27H,2,8,10-12H2,1,3-6H3/b9-7+/t13-,18-,19-,21+,22+,23-,24-/m0/s1
• InChI Key: MUFPONHNLINTSX-LPTXNLEFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₅
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.24062418 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 4.12
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9807	98.07%
Caco-2	+	0.6192	61.92%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7308	73.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8703	87.03%
OATP1B3 inhibitior	+	0.8510	85.10%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8271	82.71%
BSEP inhibitior	+	0.5777	57.77%
P-glycoprotein inhibitior	+	0.6150	61.50%
P-glycoprotein substrate	-	0.6004	60.04%
CYP3A4 substrate	+	0.6850	68.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8798	87.98%
CYP3A4 inhibition	-	0.7934	79.34%
CYP2C9 inhibition	-	0.8742	87.42%
CYP2C19 inhibition	-	0.8908	89.08%
CYP2D6 inhibition	-	0.9315	93.15%
CYP1A2 inhibition	+	0.5943	59.43%
CYP2C8 inhibition	+	0.5846	58.46%
CYP inhibitory promiscuity	-	0.9455	94.55%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5563	55.63%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.9127	91.27%
Skin irritation	+	0.6846	68.46%
Skin corrosion	-	0.8949	89.49%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5574	55.74%
skin sensitisation	-	0.7379	73.79%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7380	73.80%
Acute Oral Toxicity (c)	III	0.5602	56.02%
Estrogen receptor binding	+	0.7304	73.04%
Androgen receptor binding	+	0.6472	64.72%
Thyroid receptor binding	+	0.5243	52.43%
Glucocorticoid receptor binding	+	0.7582	75.82%
Aromatase binding	-	0.5984	59.84%
PPAR gamma	-	0.5051	50.51%
Honey bee toxicity	-	0.7406	74.06%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5355	53.55%
Fish aquatic toxicity	+	0.9849	98.49%

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	96.94%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.85%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.09%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.52%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.34%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	88.85%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.37%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.25%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.31%	100.00%
CHEMBL4208	P20618	Proteasome component C5	83.79%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.15%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.96%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11373033
• LOTUS: LTS0082154
• wikiData: Q105172290