12-Hydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione

Details

• Internal ID: fb3b5982-0b8b-4ebc-9389-5b5ed39e5066
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
• IUPAC Name: 12-hydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione
• InChI: InChI=1S/C20H28O3/c1-12-9-19-8-5-13-17(2,3)15(21)6-7-18(13,4)14(19)10-20(12,23)11-16(19)22/h13-14,23H,1,5-11H2,2-4H3
• InChI Key: AYVDFRGEQQJYJO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 3.45
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8248	82.48%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8022	80.22%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9359	93.59%
OATP1B3 inhibitior	+	0.8497	84.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.7439	74.39%
P-glycoprotein inhibitior	-	0.7132	71.32%
P-glycoprotein substrate	-	0.8980	89.80%
CYP3A4 substrate	+	0.6187	61.87%
CYP2C9 substrate	-	0.6458	64.58%
CYP2D6 substrate	-	0.8189	81.89%
CYP3A4 inhibition	-	0.6339	63.39%
CYP2C9 inhibition	-	0.8236	82.36%
CYP2C19 inhibition	-	0.8251	82.51%
CYP2D6 inhibition	-	0.9592	95.92%
CYP1A2 inhibition	-	0.9186	91.86%
CYP2C8 inhibition	-	0.7990	79.90%
CYP inhibitory promiscuity	-	0.9549	95.49%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5339	53.39%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.6440	64.40%
Skin irritation	+	0.5718	57.18%
Skin corrosion	-	0.9500	95.00%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6506	65.06%
skin sensitisation	+	0.5354	53.54%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5440	54.40%
Acute Oral Toxicity (c)	I	0.6024	60.24%
Estrogen receptor binding	+	0.6753	67.53%
Androgen receptor binding	+	0.5251	52.51%
Thyroid receptor binding	+	0.7137	71.37%
Glucocorticoid receptor binding	+	0.7940	79.40%
Aromatase binding	+	0.7026	70.26%
PPAR gamma	+	0.5294	52.94%
Honey bee toxicity	-	0.8674	86.74%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9961	99.61%

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	92.65%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.19%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	86.35%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.11%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.61%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.56%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.49%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.46%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	82.45%	95.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.97%	96.09%

Plants that contains it

• Euphorbia jolkinii

Cross-Links

• PubChem: 162849053
• LOTUS: LTS0159277
• wikiData: Q104921399