Isoharziandione

Details

• Internal ID: b39fd752-dd76-46de-8c63-09a6197b0712
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-7,12-dione
• InChI: InChI=1S/C20H28O2/c1-11-6-7-20-12(2)8-15(21)14(18(20,3)4)9-16(20)19(5)13(11)10-17(19)22/h12,14,16H,6-10H2,1-5H3
• InChI Key: PPAAOENVQWPYOV-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₂
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.208930132 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 4.33
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.7904	79.04%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6716	67.16%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8578	85.78%
OATP1B3 inhibitior	+	0.9516	95.16%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.7778	77.78%
P-glycoprotein inhibitior	-	0.7272	72.72%
P-glycoprotein substrate	-	0.8341	83.41%
CYP3A4 substrate	+	0.6006	60.06%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	-	0.7902	79.02%
CYP3A4 inhibition	-	0.8888	88.88%
CYP2C9 inhibition	-	0.8294	82.94%
CYP2C19 inhibition	-	0.7192	71.92%
CYP2D6 inhibition	-	0.9407	94.07%
CYP1A2 inhibition	-	0.8118	81.18%
CYP2C8 inhibition	-	0.7726	77.26%
CYP inhibitory promiscuity	-	0.8699	86.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4950	49.50%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.5431	54.31%
Skin irritation	+	0.6470	64.70%
Skin corrosion	-	0.9567	95.67%
Ames mutagenesis	-	0.7037	70.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4359	43.59%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5558	55.58%
skin sensitisation	+	0.6884	68.84%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5739	57.39%
Acute Oral Toxicity (c)	III	0.6665	66.65%
Estrogen receptor binding	+	0.6759	67.59%
Androgen receptor binding	+	0.6824	68.24%
Thyroid receptor binding	+	0.6012	60.12%
Glucocorticoid receptor binding	-	0.5184	51.84%
Aromatase binding	-	0.6078	60.78%
PPAR gamma	-	0.6316	63.16%
Honey bee toxicity	-	0.8178	81.78%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9883	98.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.89%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.12%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.85%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.48%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	87.09%	97.79%
CHEMBL1937	Q92769	Histone deacetylase 2	86.51%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.93%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.51%	99.23%
CHEMBL1902	P62942	FK506-binding protein 1A	85.30%	97.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.13%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.76%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.94%	92.94%
CHEMBL3524	P56524	Histone deacetylase 4	82.48%	92.97%
CHEMBL2581	P07339	Cathepsin D	82.47%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	82.12%	98.03%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.31%	85.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.71%	86.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85281574
• LOTUS: LTS0057207
• wikiData: Q75057115