Ganotheaecoloid K

Details

• Internal ID: 82d55510-bbbd-4eed-bc13-538b93a158e6
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: (5aR,7S,9aS)-3-[2-(2,5-dihydroxyphenyl)ethylidene]-7-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[b]oxepin-2-one
• InChI: InChI=1S/C21H28O5/c1-20(2)17-9-6-13(4-5-14-12-15(22)7-8-16(14)23)19(25)26-21(17,3)11-10-18(20)24/h4,7-8,12,17-18,22-24H,5-6,9-11H2,1-3H3/t17-,18+,21+/m1/s1
• InChI Key: MKQIFVOOVMGNKO-LQWHRVPQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₅
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.19367399 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.46
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	-	0.5709	57.09%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7794	77.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8903	89.03%
OATP1B3 inhibitior	+	0.8548	85.48%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9323	93.23%
P-glycoprotein inhibitior	-	0.6611	66.11%
P-glycoprotein substrate	-	0.8390	83.90%
CYP3A4 substrate	+	0.6209	62.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8463	84.63%
CYP3A4 inhibition	+	0.5368	53.68%
CYP2C9 inhibition	-	0.7140	71.40%
CYP2C19 inhibition	-	0.5259	52.59%
CYP2D6 inhibition	-	0.8937	89.37%
CYP1A2 inhibition	+	0.5825	58.25%
CYP2C8 inhibition	+	0.5507	55.07%
CYP inhibitory promiscuity	-	0.7131	71.31%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8811	88.11%
Carcinogenicity (trinary)	Non-required	0.6872	68.72%
Eye corrosion	-	0.9949	99.49%
Eye irritation	-	0.9269	92.69%
Skin irritation	-	0.6190	61.90%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.7070	70.70%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7071	70.71%
Acute Oral Toxicity (c)	III	0.5315	53.15%
Estrogen receptor binding	+	0.8652	86.52%
Androgen receptor binding	+	0.6739	67.39%
Thyroid receptor binding	+	0.7303	73.03%
Glucocorticoid receptor binding	+	0.7484	74.84%
Aromatase binding	+	0.7702	77.02%
PPAR gamma	+	0.6346	63.46%
Honey bee toxicity	-	0.8625	86.25%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.68%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.36%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.00%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.01%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.98%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.63%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.11%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.12%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.01%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.16%	96.09%
CHEMBL240	Q12809	HERG	85.10%	89.76%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.64%	90.24%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.91%	99.15%
CHEMBL226	P30542	Adenosine A1 receptor	81.46%	95.93%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.31%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	81.25%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.29%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684294
• LOTUS: LTS0113885
• wikiData: Q105166142