(3,15-Diacetyloxy-9,10-dihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl)methyl acetate

Details

• Internal ID: a802710f-da1f-42e5-bc68-235133a9fefb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (3,15-diacetyloxy-9,10-dihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl)methyl acetate
• SMILES (Canonical): CC(=O)OCC1(CCC(C23C1C(C(C45C2C(CC(C4)C(=C)C5=O)OC(=O)C)(OC3)O)O)OC(=O)C)C
• SMILES (Isomeric): CC(=O)OCC1(CCC(C23C1C(C(C45C2C(CC(C4)C(=C)C5=O)OC(=O)C)(OC3)O)O)OC(=O)C)C
• InChI: InChI=1S/C26H34O10/c1-12-16-8-17(35-14(3)28)19-24-11-34-26(32,25(19,9-16)21(12)30)22(31)20(24)23(5,10-33-13(2)27)7-6-18(24)36-15(4)29/h16-20,22,31-32H,1,6-11H2,2-5H3
• InChI Key: VVVLPJCUYPMMIT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₁₀
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.21519728 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.06
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8363	83.63%
Caco-2	-	0.7422	74.22%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8097	80.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8696	86.96%
OATP1B3 inhibitior	+	0.9024	90.24%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7298	72.98%
BSEP inhibitior	+	0.7231	72.31%
P-glycoprotein inhibitior	-	0.4510	45.10%
P-glycoprotein substrate	-	0.5409	54.09%
CYP3A4 substrate	+	0.7033	70.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8774	87.74%
CYP3A4 inhibition	-	0.8745	87.45%
CYP2C9 inhibition	-	0.7958	79.58%
CYP2C19 inhibition	-	0.7835	78.35%
CYP2D6 inhibition	-	0.9529	95.29%
CYP1A2 inhibition	-	0.7163	71.63%
CYP2C8 inhibition	+	0.4890	48.90%
CYP inhibitory promiscuity	-	0.9413	94.13%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6878	68.78%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8933	89.33%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4189	41.89%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5636	56.36%
skin sensitisation	-	0.9042	90.42%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.7728	77.28%
Acute Oral Toxicity (c)	I	0.3695	36.95%
Estrogen receptor binding	+	0.8037	80.37%
Androgen receptor binding	+	0.7258	72.58%
Thyroid receptor binding	-	0.5168	51.68%
Glucocorticoid receptor binding	+	0.7488	74.88%
Aromatase binding	+	0.7252	72.52%
PPAR gamma	+	0.6173	61.73%
Honey bee toxicity	-	0.7815	78.15%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9937	99.37%

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	97.92%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.08%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.76%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.63%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.32%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	91.79%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	91.28%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.02%	97.25%
CHEMBL2581	P07339	Cathepsin D	86.56%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.36%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.04%	97.28%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.42%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.37%	86.33%
CHEMBL259	P32245	Melanocortin receptor 4	85.33%	95.38%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.54%	91.07%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.53%	92.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.18%	96.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.40%	82.69%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.01%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.90%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	81.69%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.94%	96.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.26%	90.08%
CHEMBL5028	O14672	ADAM10	80.19%	97.50%

Plants that contains it

• Isodon leucophyllus

Cross-Links

• PubChem: 163023369
• LOTUS: LTS0105005
• wikiData: Q105297914