Rubiyunnanin H

Details

• Internal ID: d0e0bf98-60ae-4d84-af57-41f24a118251
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (1S,4R,7S,10S,13S,16S,28S)-28-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
• 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)C(C(C(=O)N1)N(C2=O)C)O)OC5C(C(C(C(O5)CO)O)O)O)C)C)CC6=CC=C(C=C6)OC)C)C
• 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@@H]([C@@H](C(=O)N1)N(C2=O)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)CC6=CC=C(C=C6)OC)C)C
• InChI: InChI=1S/C46H58N6O15/c1-22-40(58)48-23(2)43(61)50(4)30(18-25-8-13-28(64-7)14-9-25)41(59)49-24(3)44(62)51(5)31-19-26-10-15-29(16-11-26)65-33-20-27(36(54)35(42(60)47-22)52(6)45(31)63)12-17-32(33)66-46-39(57)38(56)37(55)34(21-53)67-46/h8-17,20,22-24,30-31,34-39,46,53-57H,18-19,21H2,1-7H3,(H,47,60)(H,48,58)(H,49,59)/t22-,23+,24+,30+,31+,34-,35+,36+,37-,38+,39-,46-/m1/s1
• InChI Key: ZDSCVBHZIXKZSG-DMUSRQITSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₅₈N₆O₁₅
• Molecular Weight: 935.00 g/mol
• Exact Mass: 934.39601516 g/mol
• Topological Polar Surface Area (TPSA): 286.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -1.49
• H-Bond Acceptor: 15
• H-Bond Donor: 8
• Rotatable Bonds: 6

Synonyms

• CHEMBL1288987

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8978	89.78%
Caco-2	-	0.8635	86.35%
Blood Brain Barrier	-	0.9750	97.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Nucleus	0.5525	55.25%
OATP2B1 inhibitior	-	0.5747	57.47%
OATP1B1 inhibitior	+	0.8249	82.49%
OATP1B3 inhibitior	+	0.9261	92.61%
MATE1 inhibitior	-	0.9012	90.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9181	91.81%
P-glycoprotein inhibitior	+	0.7480	74.80%
P-glycoprotein substrate	+	0.8091	80.91%
CYP3A4 substrate	+	0.7245	72.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8525	85.25%
CYP3A4 inhibition	-	0.8257	82.57%
CYP2C9 inhibition	-	0.8816	88.16%
CYP2C19 inhibition	-	0.9039	90.39%
CYP2D6 inhibition	-	0.9377	93.77%
CYP1A2 inhibition	-	0.8784	87.84%
CYP2C8 inhibition	+	0.7253	72.53%
CYP inhibitory promiscuity	-	0.9021	90.21%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6541	65.41%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9062	90.62%
Skin irritation	-	0.8089	80.89%
Skin corrosion	-	0.9470	94.70%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7462	74.62%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.7448	74.48%
skin sensitisation	-	0.9045	90.45%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6699	66.99%
Acute Oral Toxicity (c)	III	0.6449	64.49%
Estrogen receptor binding	+	0.8002	80.02%
Androgen receptor binding	+	0.7239	72.39%
Thyroid receptor binding	+	0.6209	62.09%
Glucocorticoid receptor binding	+	0.7002	70.02%
Aromatase binding	+	0.5680	56.80%
PPAR gamma	+	0.7916	79.16%
Honey bee toxicity	-	0.6962	69.62%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.4264	42.64%

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	99.63%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.92%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.93%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.71%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.48%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.86%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.55%	97.09%
CHEMBL4208	P20618	Proteasome component C5	95.11%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.68%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.96%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.83%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.50%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.22%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.04%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.03%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.77%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.39%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.91%	96.77%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.67%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.53%	89.00%
CHEMBL1902	P62942	FK506-binding protein 1A	81.95%	97.05%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.81%	97.33%

Plants that contains it

• Rubia yunnanensis

Cross-Links

• PubChem: 52942230
• NPASS: NPC144314
• ChEMBL: CHEMBL1288987
• LOTUS: LTS0109624
• wikiData: Q105372666