Dolyemycin B

Details

• Internal ID: d56f2605-9a17-4118-bc4c-7fc4f570613d
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[(3S,9S,12S,15S,16R,19R,22R,25S,28R,31S,34S)-25-hydroxy-31-[(S)-hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[(S)-hydroxy(phenyl)methyl]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-15-[[(E)-3-[3-[(Z)-prop-1-enyl]-2-pyridinyl]prop-2-enoyl]amino]-1,4,7,10,13,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-9-yl]propanoic acid
• InChI: InChI=1S/C74H94N14O19/c1-10-18-42-21-16-31-75-48(42)29-30-53(89)82-56-40(7)78-69(100)57(60(91)38(4)5)85-64(95)50(33-37(2)3)81-71(102)72(103)87-65(96)51(34-45-35-76-49-23-15-14-22-47(45)49)80-70(101)58(61(92)44-25-27-46(107-9)28-26-44)86-66(97)52-24-17-32-88(52)73(104)59(62(93)43-19-12-11-13-20-43)83-54(90)36-77-67(98)55(39(6)74(105)106)84-63(94)41(8)79-68(56)99/h10-16,18-23,25-31,35,37-41,50-52,55-62,72,76,91-93,103H,17,24,32-34,36H2,1-9H3,(H,77,98)(H,78,100)(H,79,99)(H,80,101)(H,81,102)(H,82,89)(H,83,90)(H,84,94)(H,85,95)(H,86,97)(H,87,96)(H,105,106)/b18-10-,30-29+/t39?,40-,41+,50-,51-,52+,55+,56+,57-,58+,59+,60+,61+,62+,72+/m1/s1
• InChI Key: RVSJWPWSZOIRNM-GIICHBCKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₄H₉₄N₁₄O₁₉
• Molecular Weight: 1483.60 g/mol
• Exact Mass: 1482.68196682 g/mol
• Topological Polar Surface Area (TPSA): 497.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): -0.93
• H-Bond Acceptor: 19
• H-Bond Donor: 17
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5667	56.67%
Caco-2	-	0.8624	86.24%
Blood Brain Barrier	-	1.0000	100.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Nucleus	0.5938	59.38%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8085	80.85%
OATP1B3 inhibitior	+	0.9215	92.15%
MATE1 inhibitior	-	0.8046	80.46%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9400	94.00%
P-glycoprotein inhibitior	+	0.7424	74.24%
P-glycoprotein substrate	+	0.8720	87.20%
CYP3A4 substrate	+	0.7570	75.70%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.8582	85.82%
CYP3A4 inhibition	-	0.8679	86.79%
CYP2C9 inhibition	-	0.8417	84.17%
CYP2C19 inhibition	-	0.8730	87.30%
CYP2D6 inhibition	-	0.8930	89.30%
CYP1A2 inhibition	-	0.8490	84.90%
CYP2C8 inhibition	+	0.8432	84.32%
CYP inhibitory promiscuity	-	0.7409	74.09%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5842	58.42%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.8961	89.61%
Skin irritation	-	0.7714	77.14%
Skin corrosion	-	0.9353	93.53%
Ames mutagenesis	-	0.7054	70.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7076	70.76%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.8854	88.54%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8772	87.72%
Acute Oral Toxicity (c)	III	0.6468	64.68%
Estrogen receptor binding	+	0.6689	66.89%
Androgen receptor binding	+	0.7392	73.92%
Thyroid receptor binding	+	0.7150	71.50%
Glucocorticoid receptor binding	+	0.7763	77.63%
Aromatase binding	+	0.7229	72.29%
PPAR gamma	+	0.7933	79.33%
Honey bee toxicity	-	0.6304	63.04%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8128	81.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.95%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.87%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.65%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.60%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	98.66%	90.17%
CHEMBL3524	P56524	Histone deacetylase 4	98.41%	92.97%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.29%	96.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.65%	97.64%
CHEMBL333	P08253	Matrix metalloproteinase-2	95.16%	96.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.12%	95.56%
CHEMBL4208	P20618	Proteasome component C5	93.47%	90.00%
CHEMBL2535	P11166	Glucose transporter	92.63%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.49%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.07%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.95%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.37%	99.17%
CHEMBL321	P14780	Matrix metalloproteinase 9	89.33%	92.12%
CHEMBL5203	P33316	dUTP pyrophosphatase	88.81%	99.18%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.70%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.20%	99.15%
CHEMBL4073	P09237	Matrix metalloproteinase 7	87.41%	97.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.29%	86.33%
CHEMBL1902	P62942	FK506-binding protein 1A	86.28%	97.05%
CHEMBL4588	P22894	Matrix metalloproteinase 8	86.04%	94.66%
CHEMBL1907	P15144	Aminopeptidase N	85.68%	93.31%
CHEMBL1937	Q92769	Histone deacetylase 2	85.65%	94.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.22%	93.99%
CHEMBL2443	P49862	Kallikrein 7	84.56%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.56%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.53%	94.80%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.49%	91.03%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.18%	92.67%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.81%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.79%	94.08%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.78%	96.39%
CHEMBL228	P31645	Serotonin transporter	82.12%	95.51%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	81.80%	91.43%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	80.81%	90.71%
CHEMBL4531	P17931	Galectin-3	80.76%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589573
• LOTUS: LTS0033202
• wikiData: Q105246283