6,9,17-Trihydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione

Details

• Internal ID: 5ddcc973-ce58-44ca-babb-75fc4576a398
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 6,9,17-trihydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
• InChI: InChI=1S/C20H28O7/c1-17(2)11(21)6-12-20(8-26-14(22)13(17)20)10-5-4-9-7-19(10,16(24)27-12)15(23)18(9,3)25/h9-14,21-22,25H,4-8H2,1-3H3
• InChI Key: ACGPXEVDUYGLNT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₇
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.18350323 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.39
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9221	92.21%
Caco-2	-	0.6051	60.51%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8209	82.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9089	90.89%
OATP1B3 inhibitior	+	0.8967	89.67%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7364	73.64%
BSEP inhibitior	-	0.7443	74.43%
P-glycoprotein inhibitior	-	0.7905	79.05%
P-glycoprotein substrate	-	0.5407	54.07%
CYP3A4 substrate	+	0.6665	66.65%
CYP2C9 substrate	-	0.8070	80.70%
CYP2D6 substrate	-	0.8397	83.97%
CYP3A4 inhibition	-	0.9398	93.98%
CYP2C9 inhibition	-	0.8965	89.65%
CYP2C19 inhibition	-	0.9182	91.82%
CYP2D6 inhibition	-	0.9633	96.33%
CYP1A2 inhibition	-	0.9082	90.82%
CYP2C8 inhibition	-	0.7099	70.99%
CYP inhibitory promiscuity	-	0.9877	98.77%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5797	57.97%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9614	96.14%
Skin irritation	-	0.6530	65.30%
Skin corrosion	-	0.9086	90.86%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6667	66.67%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5336	53.36%
skin sensitisation	-	0.8985	89.85%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.3887	38.87%
Estrogen receptor binding	+	0.9050	90.50%
Androgen receptor binding	+	0.5600	56.00%
Thyroid receptor binding	+	0.6507	65.07%
Glucocorticoid receptor binding	+	0.7566	75.66%
Aromatase binding	+	0.7162	71.62%
PPAR gamma	+	0.6660	66.60%
Honey bee toxicity	-	0.7782	77.82%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9056	90.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.31%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.76%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.56%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.74%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	87.68%	91.19%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.28%	97.28%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.65%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.05%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.67%	93.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.62%	94.75%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.69%	94.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.65%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.81%	94.45%

Plants that contains it

• Isodon trichocarpus

Cross-Links

• PubChem: 162981098
• LOTUS: LTS0081695
• wikiData: Q104909083