2',3'-seco-manginoid C

Details

• Internal ID: 459a24a9-931d-4859-9477-c43069ec0469
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1R,3R,5S)-1-hydroxy-3'-methyl-2'-(3-oxobutyl)spiro[6-oxabicyclo[3.2.1]octane-3,5'-cyclohex-2-ene]-1',2,4-trione
• InChI: InChI=1S/C17H20O6/c1-9-5-16(6-12(19)11(9)4-3-10(2)18)14(20)13-7-17(22,8-23-13)15(16)21/h13,22H,3-8H2,1-2H3/t13-,16+,17+/m0/s1
• InChI Key: YDCQKSZOIKKFGM-IAOVAPTHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₆
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.12598835 g/mol
• Topological Polar Surface Area (TPSA): 97.70 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): 0.69
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9811	98.11%
Caco-2	-	0.5587	55.87%
Blood Brain Barrier	+	0.7283	72.83%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7706	77.06%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.8814	88.14%
OATP1B3 inhibitior	+	0.9826	98.26%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5697	56.97%
BSEP inhibitior	-	0.4531	45.31%
P-glycoprotein inhibitior	-	0.8352	83.52%
P-glycoprotein substrate	-	0.6693	66.93%
CYP3A4 substrate	+	0.6033	60.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8724	87.24%
CYP3A4 inhibition	-	0.8707	87.07%
CYP2C9 inhibition	-	0.8668	86.68%
CYP2C19 inhibition	-	0.8985	89.85%
CYP2D6 inhibition	-	0.9375	93.75%
CYP1A2 inhibition	-	0.8820	88.20%
CYP2C8 inhibition	-	0.7615	76.15%
CYP inhibitory promiscuity	-	0.9359	93.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5820	58.20%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.7619	76.19%
Skin irritation	+	0.5913	59.13%
Skin corrosion	-	0.9286	92.86%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7159	71.59%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6181	61.81%
skin sensitisation	-	0.8804	88.04%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.7467	74.67%
Acute Oral Toxicity (c)	III	0.5743	57.43%
Estrogen receptor binding	-	0.6142	61.42%
Androgen receptor binding	+	0.6473	64.73%
Thyroid receptor binding	-	0.5887	58.87%
Glucocorticoid receptor binding	+	0.5553	55.53%
Aromatase binding	-	0.5313	53.13%
PPAR gamma	-	0.5835	58.35%
Honey bee toxicity	-	0.8547	85.47%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9789	97.89%

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	93.91%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.71%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.04%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.00%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.48%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.84%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.49%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.33%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.81%	96.61%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.50%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.49%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.79%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682431
• LOTUS: LTS0140049
• wikiData: Q105346657