Hedyosumin A

Details

• Internal ID: 49bbf7bb-8038-4c7a-98a3-11864e114520
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (1S,7R,8R,10S)-4,8-dimethyl-13-methylidene-11,14-dioxatetracyclo[6.5.1.01,10.03,7]tetradec-3-ene-5,12-dione
• InChI: InChI=1S/C15H16O4/c1-7-9-5-15-8(2)13(17)18-12(15)6-14(3,19-15)10(9)4-11(7)16/h10,12H,2,4-6H2,1,3H3/t10-,12+,14-,15+/m1/s1
• InChI Key: KVLVLVUFTOCODT-BQPHKTIFSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.70
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• (1S,7R,8R,10S)-4,8-Dimethyl-13-methylidene-11,14-dioxatetracyclo[6.5.1.01,10.03,7]tetradec-3-ene-5,12-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9869	98.69%
Caco-2	+	0.6202	62.02%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6926	69.26%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9000	90.00%
OATP1B3 inhibitior	+	0.9160	91.60%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9408	94.08%
P-glycoprotein inhibitior	-	0.8312	83.12%
P-glycoprotein substrate	-	0.7520	75.20%
CYP3A4 substrate	+	0.6169	61.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8893	88.93%
CYP3A4 inhibition	-	0.6619	66.19%
CYP2C9 inhibition	-	0.9274	92.74%
CYP2C19 inhibition	-	0.9050	90.50%
CYP2D6 inhibition	-	0.9511	95.11%
CYP1A2 inhibition	-	0.6421	64.21%
CYP2C8 inhibition	-	0.9048	90.48%
CYP inhibitory promiscuity	-	0.9438	94.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5588	55.88%
Eye corrosion	-	0.9779	97.79%
Eye irritation	-	0.6869	68.69%
Skin irritation	-	0.5328	53.28%
Skin corrosion	-	0.8368	83.68%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5726	57.26%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.7343	73.43%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.8634	86.34%
Acute Oral Toxicity (c)	III	0.3991	39.91%
Estrogen receptor binding	+	0.7137	71.37%
Androgen receptor binding	+	0.6104	61.04%
Thyroid receptor binding	-	0.5673	56.73%
Glucocorticoid receptor binding	+	0.6003	60.03%
Aromatase binding	-	0.5386	53.86%
PPAR gamma	+	0.5315	53.15%
Honey bee toxicity	-	0.7601	76.01%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9938	99.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.70%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.13%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.24%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.38%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	86.21%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.27%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	85.22%	94.75%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.53%	90.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.27%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.90%	97.14%

Plants that contains it

• Hedyosmum orientale

Cross-Links

• PubChem: 25018971
• LOTUS: LTS0122277
• wikiData: Q105146605