Rubiyunnanin D

Details

• Internal ID: b6950794-1b0d-49c6-8349-c0db39069c70
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 3-[(1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(4-hydroxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]propanoic acid
• SMILES (Canonical): CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)O)C)CCC(=O)O
• SMILES (Isomeric): C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)O)C)CCC(=O)O
• InChI: InChI=1S/C41H48N6O11/c1-22-36(52)44-29(15-17-35(50)51)40(56)45(3)30(18-24-6-11-27(48)12-7-24)38(54)43-23(2)39(55)47(5)32-19-25-8-13-28(14-9-25)58-34-21-26(10-16-33(34)49)20-31(37(53)42-22)46(4)41(32)57/h6-14,16,21-23,29-32,48-49H,15,17-20H2,1-5H3,(H,42,53)(H,43,54)(H,44,52)(H,50,51)/t22-,23+,29+,30+,31+,32+/m1/s1
• InChI Key: ATLDLNZCKIPECG-XMPIZRASSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₈N₆O₁₁
• Molecular Weight: 800.90 g/mol
• Exact Mass: 800.33810637 g/mol
• Topological Polar Surface Area (TPSA): 235.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.09
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 5

Synonyms

• CHEMBL1288983

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5869	58.69%
Caco-2	-	0.8541	85.41%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Nucleus	0.5401	54.01%
OATP2B1 inhibitior	-	0.5692	56.92%
OATP1B1 inhibitior	+	0.8289	82.89%
OATP1B3 inhibitior	+	0.9183	91.83%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8640	86.40%
BSEP inhibitior	+	0.9422	94.22%
P-glycoprotein inhibitior	+	0.7868	78.68%
P-glycoprotein substrate	+	0.8928	89.28%
CYP3A4 substrate	+	0.6839	68.39%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	+	0.5124	51.24%
CYP2C9 inhibition	-	0.8836	88.36%
CYP2C19 inhibition	-	0.8516	85.16%
CYP2D6 inhibition	-	0.9257	92.57%
CYP1A2 inhibition	-	0.8942	89.42%
CYP2C8 inhibition	+	0.7194	71.94%
CYP inhibitory promiscuity	-	0.9529	95.29%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6428	64.28%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9183	91.83%
Skin irritation	-	0.7934	79.34%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4674	46.74%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5927	59.27%
skin sensitisation	-	0.8946	89.46%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8028	80.28%
Acute Oral Toxicity (c)	III	0.6803	68.03%
Estrogen receptor binding	+	0.8360	83.60%
Androgen receptor binding	+	0.7671	76.71%
Thyroid receptor binding	+	0.6235	62.35%
Glucocorticoid receptor binding	+	0.6996	69.96%
Aromatase binding	+	0.5675	56.75%
PPAR gamma	+	0.7911	79.11%
Honey bee toxicity	-	0.8055	80.55%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.7110	71.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.69%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.51%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.92%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.66%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.67%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.69%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.51%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.72%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.45%	99.15%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	90.58%	90.93%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	90.38%	85.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.21%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.19%	93.40%
CHEMBL236	P41143	Delta opioid receptor	89.29%	99.35%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.93%	89.00%
CHEMBL217	P14416	Dopamine D2 receptor	88.85%	95.62%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	88.57%	82.38%
CHEMBL1902	P62942	FK506-binding protein 1A	86.94%	97.05%
CHEMBL4208	P20618	Proteasome component C5	86.86%	90.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.87%	90.08%
CHEMBL340	P08684	Cytochrome P450 3A4	82.65%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.34%	97.25%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.20%	85.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.02%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.47%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.22%	95.50%

Plants that contains it

• Rubia yunnanensis

Cross-Links

• PubChem: 52944620
• NPASS: NPC234069
• ChEMBL: CHEMBL1288983
• LOTUS: LTS0057990
• wikiData: Q104918500