4,25-Dehydrominiolutelide B

Details

• Internal ID: ec81f7ea-166c-4668-aadf-91e2f56ceaab
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: methyl (1S,10R,12S,13S,15R,18R,19S,20R,21S)-12,19-dihydroxy-7,7,13,18,21-pentamethyl-2-methylidene-5,17-dioxo-6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8-diene-20-carboxylate
• SMILES (Canonical): CC1C2(C3(C4(C(CC5(C3(C(O1)OC5=O)O)C)C(=C)C6=CC(=O)OC(C6=CC4O2)(C)C)C)C(=O)OC)O
• SMILES (Isomeric): C[C@H]1[C@@]2([C@]3([C@@]4([C@@H](C[C@@]5([C@]3([C@H](O1)OC5=O)O)C)C(=C)C6=CC(=O)OC(C6=C[C@H]4O2)(C)C)C)C(=O)OC)O
• InChI: InChI=1S/C26H30O10/c1-11-13-8-17(27)36-21(3,4)14(13)9-16-23(6)15(11)10-22(5)18(28)34-20-25(22,30)24(23,19(29)32-7)26(31,35-16)12(2)33-20/h8-9,12,15-16,20,30-31H,1,10H2,2-7H3/t12-,15-,16+,20+,22-,23+,24-,25-,26+/m0/s1
• InChI Key: DNXKJVUHCLCPTL-DFOHKYHISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₀O₁₀
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.18389715 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 1.06
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9752	97.52%
Caco-2	-	0.6467	64.67%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6332	63.32%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.8244	82.44%
OATP1B3 inhibitior	+	0.8207	82.07%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.4800	48.00%
P-glycoprotein inhibitior	+	0.6620	66.20%
P-glycoprotein substrate	+	0.5957	59.57%
CYP3A4 substrate	+	0.7187	71.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8869	88.69%
CYP3A4 inhibition	-	0.5144	51.44%
CYP2C9 inhibition	-	0.7590	75.90%
CYP2C19 inhibition	-	0.7963	79.63%
CYP2D6 inhibition	-	0.8931	89.31%
CYP1A2 inhibition	-	0.8279	82.79%
CYP2C8 inhibition	+	0.4588	45.88%
CYP inhibitory promiscuity	-	0.7348	73.48%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4419	44.19%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.8754	87.54%
Skin irritation	-	0.6494	64.94%
Skin corrosion	-	0.9143	91.43%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6317	63.17%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.7588	75.88%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.4344	43.44%
Estrogen receptor binding	+	0.7153	71.53%
Androgen receptor binding	+	0.7706	77.06%
Thyroid receptor binding	+	0.6452	64.52%
Glucocorticoid receptor binding	+	0.6360	63.60%
Aromatase binding	+	0.7453	74.53%
PPAR gamma	+	0.6690	66.90%
Honey bee toxicity	-	0.7195	71.95%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9862	98.62%

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	98.94%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.50%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.94%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.40%	97.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.01%	94.80%
CHEMBL2581	P07339	Cathepsin D	87.51%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.06%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	87.05%	91.19%
CHEMBL4208	P20618	Proteasome component C5	86.48%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.59%	99.23%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.93%	97.28%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.92%	94.45%
CHEMBL230	P35354	Cyclooxygenase-2	83.83%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.96%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.64%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.64%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.52%	97.09%
CHEMBL1871	P10275	Androgen Receptor	80.58%	96.43%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.22%	94.33%

Plants that contains it

• Aegiceras corniculatum
• Ajuga integrifolia
• Allium multibulbosum
• Arbutus menziesii
• Bruguiera gymnorhiza
• Cinnamosma madagascariensis
• Echiochilon pauciflorum
• Helichrysum nudifolium
• Hypoxis nyasica
• Isoberlinia angolensis
• Macaranga sinensis
• Mirabilis jalapa
• Nicoteba betonica
• Otostegia fruticosa
• Paranephelius uniflorus
• Rhododendron aureum
• Seriphidium lessingianum
• Sonneratia alba
• Tephroseris integrifolia
• Terminalia tetraphylla
• Teucrium orientale
• Veltheimia capensis
• Xylopia aethiopica

Cross-Links

• PubChem: 71608260
• NPASS: NPC23795
• LOTUS: LTS0210271
• wikiData: Q75066987