Bellidisin D

Details

• Internal ID: 3df9ec86-a9d7-4ecf-868e-a66013a73e76
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: [(2R,3S,4S,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (E)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoate
• InChI: InChI=1S/C18H26O7/c1-3-6-14-17(21)12(19)7-4-5-8-15(18(22)25-14)24-16(20)10-9-13-11(2)23-13/h4,7,9-15,17,19,21H,3,5-6,8H2,1-2H3/b7-4+,10-9+/t11-,12-,13-,14+,15-,17-/m0/s1
• InChI Key: NCVMEALWQIYJKE-NENNPKEPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₇
• Molecular Weight: 354.40 g/mol
• Exact Mass: 354.16785316 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.03
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7354	73.54%
Caco-2	-	0.6320	63.20%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7301	73.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8731	87.31%
OATP1B3 inhibitior	+	0.9256	92.56%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7561	75.61%
P-glycoprotein inhibitior	-	0.5659	56.59%
P-glycoprotein substrate	-	0.6046	60.46%
CYP3A4 substrate	+	0.5918	59.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8885	88.85%
CYP3A4 inhibition	-	0.6850	68.50%
CYP2C9 inhibition	-	0.8355	83.55%
CYP2C19 inhibition	-	0.7933	79.33%
CYP2D6 inhibition	-	0.9100	91.00%
CYP1A2 inhibition	-	0.8180	81.80%
CYP2C8 inhibition	-	0.7668	76.68%
CYP inhibitory promiscuity	-	0.9548	95.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8986	89.86%
Carcinogenicity (trinary)	Non-required	0.5900	59.00%
Eye corrosion	-	0.9703	97.03%
Eye irritation	-	0.9586	95.86%
Skin irritation	-	0.7121	71.21%
Skin corrosion	-	0.8578	85.78%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4566	45.66%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	-	0.5676	56.76%
skin sensitisation	-	0.8200	82.00%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5979	59.79%
Acute Oral Toxicity (c)	III	0.5009	50.09%
Estrogen receptor binding	+	0.6227	62.27%
Androgen receptor binding	-	0.6766	67.66%
Thyroid receptor binding	-	0.6537	65.37%
Glucocorticoid receptor binding	+	0.5779	57.79%
Aromatase binding	-	0.7070	70.70%
PPAR gamma	-	0.7227	72.27%
Honey bee toxicity	-	0.8849	88.49%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8115	81.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.65%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.23%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.23%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.99%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.30%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.26%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.95%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.75%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.76%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	82.88%	92.50%
CHEMBL3401	O75469	Pregnane X receptor	82.27%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.82%	89.34%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.48%	94.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.20%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.12%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682464
• LOTUS: LTS0245769
• wikiData: Q105177386