(1S,4R,7S,10S,13S,16S)-7-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-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

Details

• Internal ID: cc2e8f7f-2ffa-4161-b8f9-0311cccde390
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (1S,4R,7S,10S,13S,16S)-7-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-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)CC(C(=O)N1)N(C2=O)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)CC6=CC=C(C=C6)OC)C)CO
• 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@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)CC6=CC=C(C=C6)OC)C)CO
• InChI: InChI=1S/C46H58N6O15/c1-23-40(58)49-30(21-53)44(62)50(3)31(17-25-7-12-28(64-6)13-8-25)42(60)48-24(2)43(61)52(5)33-18-26-9-14-29(15-10-26)65-35-20-27(19-32(41(59)47-23)51(4)45(33)63)11-16-34(35)66-46-39(57)38(56)37(55)36(22-54)67-46/h7-16,20,23-24,30-33,36-39,46,53-57H,17-19,21-22H2,1-6H3,(H,47,59)(H,48,60)(H,49,58)/t23-,24+,30+,31+,32+,33+,36-,37-,38+,39-,46-/m1/s1
• InChI Key: FAHSQQJARZIARU-UZNTZRCOSA-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: 0.70
• Atomic LogP (AlogP): -2.01
• H-Bond Acceptor: 15
• H-Bond Donor: 8
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8458	84.58%
Caco-2	-	0.8618	86.18%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Nucleus	0.5029	50.29%
OATP2B1 inhibitior	-	0.5759	57.59%
OATP1B1 inhibitior	+	0.8320	83.20%
OATP1B3 inhibitior	+	0.9309	93.09%
MATE1 inhibitior	-	0.9012	90.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9099	90.99%
P-glycoprotein inhibitior	+	0.7518	75.18%
P-glycoprotein substrate	+	0.8684	86.84%
CYP3A4 substrate	+	0.7235	72.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8525	85.25%
CYP3A4 inhibition	-	0.7665	76.65%
CYP2C9 inhibition	-	0.8550	85.50%
CYP2C19 inhibition	-	0.9007	90.07%
CYP2D6 inhibition	-	0.9282	92.82%
CYP1A2 inhibition	-	0.8623	86.23%
CYP2C8 inhibition	+	0.6994	69.94%
CYP inhibitory promiscuity	-	0.9236	92.36%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6356	63.56%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9071	90.71%
Skin irritation	-	0.8024	80.24%
Skin corrosion	-	0.9450	94.50%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7275	72.75%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.8996	89.96%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.6416	64.16%
Acute Oral Toxicity (c)	III	0.6406	64.06%
Estrogen receptor binding	+	0.7981	79.81%
Androgen receptor binding	+	0.7398	73.98%
Thyroid receptor binding	+	0.6322	63.22%
Glucocorticoid receptor binding	+	0.6919	69.19%
Aromatase binding	+	0.5529	55.29%
PPAR gamma	+	0.7938	79.38%
Honey bee toxicity	-	0.7180	71.80%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.5554	55.54%

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	99.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.38%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.31%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.84%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.45%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.05%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.55%	94.00%
CHEMBL4208	P20618	Proteasome component C5	92.70%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.55%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.73%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.24%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.43%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.47%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.30%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.77%	96.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.82%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.88%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.42%	89.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.13%	82.38%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.00%	97.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.52%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.04%	90.71%
CHEMBL1902	P62942	FK506-binding protein 1A	82.53%	97.05%
CHEMBL2535	P11166	Glucose transporter	80.98%	98.75%

Plants that contains it

• Rubia yunnanensis

Cross-Links

• PubChem: 52944623
• NPASS: NPC123859
• ChEMBL: CHEMBL1288991
• LOTUS: LTS0195164
• wikiData: Q104992269