Nilotinin D7 - Compound Card

Nilotinin D7

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Nilotinin D7

Structure
Zoomed Structure
  • Family: Plantae - Tamaricaceae
  • Kingdom: Plantae
  • Class: Tannin
    • Subclass: Hellinoyl-Type Ellagitannin
Canonical Smiles O=C(c1cc(O)c(c(c1)O)O)O[C@H]1[C@H](O)C(COC(=O)c2cc(O)c(c(c2)O)O)O[C@@H]2C1C(=O)c1cc(Oc3c(cc(c(c3O)O)O)C(=O)OC3[C@@H](OC4[C@H]([C@@H]3OC(=O)c3cc(O)c(c(c3)O)O)OC(=O)c3cc(O)c(c(c3c3c(C(=O)OC4)cc(c(c3O)O)O)O)O)OC(=O)c3cc(O)c(c(c3)O)O)c(c(c1Oc1cc(C(=O)O2)cc(c1O)O)O)O
InChI InChI=1S/C75H54O47/c76-26-1-17(2-27(77)46(26)89)66(103)111-15-40-55(98)63(118-67(104)18-3-28(78)47(90)29(79)4-18)44-45(88)24-14-39(54(97)59(102)60(24)113-38-10-21(9-34(84)50(38)93)70(107)121-74(44)115-40)114-61-25(13-37(87)53(96)58(61)101)73(110)120-65-64(119-68(105)19-5-30(80)48(91)31(81)6-19)62-41(116-75(65)122-69(106)20-7-32(82)49(92)33(83)8-20)16-112-71(108)22-11-35(85)51(94)56(99)42(22)43-23(72(109)117-62)12-36(86)52(95)57(43)100/h1-14,40-41,44,55,62-65,74-87,89-102H,15-16H2/t40?,41?,44?,55-,62-,63-,64+,65?,74+,75+/m1/s1
InChIKey YWAHPZOGTIGYRY-RZYRVJQYSA-N
Formula C75H54O47
HBA 47
HBD 26
MW 1707.21
Rotatable Bonds 13
TPSA 790.37
LogP 3.44
Number Rings 13
Number Aromatic Rings 9
Heavy Atom Count 122
Formal Charge 0
Fraction CSP3 0.16
Exact Mass 1706.18
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Tamarix aphylla Tamaricaceae Plantae 189786

Showing of synonyms

  • Orabi M.A.A, Orabi E.A, et al. (2019). Structures, NMR Spectroscopic Features, and Cytotoxic Properties of Oligomeric Hellinoyl (m‐GO‐m‐GOG)-Type Ellagitannins from the Galls of Tamarix aphylla.. Journal of natural products, 2019, 82(10), 2682-2695. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(C(O4)OC(=O)c6ccccc6)OC(=O)c7c(cccc7)Oc(c8)ccc(c89)Oc1cc(ccc1)C(=O)OC1C(C9=O)C(OC(=O)c2ccccc2)CC(O1)COC(=O)c1ccccc1

Level: 6

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(C(O4)OC(=O)c5ccccc5)OC(=O)c6c(cccc6)Oc(c7)ccc(c78)Oc9cc(ccc9)C(=O)OC1C(C8=O)C(OC(=O)c2ccccc2)CC(O1)COC(=O)c1ccccc1

Level: 5

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(CO4)OC(=O)c6c(cccc6)Oc(c7)ccc(c78)Oc9cc(ccc9)C(=O)OC1C(C8=O)C(OC(=O)c2ccccc2)CC(O1)COC(=O)c1ccccc1

Level: 5

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(C(O4)OC(=O)c6ccccc6)OC(=O)c7c(cccc7)Oc(c8)ccc(c89)Oc1cc(ccc1)C(=O)OC1C(C9=O)CCC(O1)COC(=O)c1ccccc1

Level: 5

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(C(O4)OC(=O)c6ccccc6)OC(=O)c7c(cccc7)Oc(c8)ccc(c89)Oc1cc(ccc1)C(=O)OC1C(C9=O)C(CCO1)OC(=O)c1ccccc1

Level: 5

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(CO4)OC(=O)c5c(cccc5)Oc(c6)ccc(c67)Oc8cc(ccc8)C(=O)OC9C(C7=O)C(OC(=O)c1ccccc1)CC(O9)COC(=O)c1ccccc1

Level: 4

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(C(O4)OC(=O)c5ccccc5)OC(=O)c6c(cccc6)Oc(c7)ccc(c78)Oc9cc(ccc9)C(=O)OC1C(C8=O)CCC(O1)COC(=O)c1ccccc1

Level: 4

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(CO4)OC(=O)c6c(cccc6)Oc(c7)ccc(c78)Oc9cc(ccc9)C(=O)OC1C(C8=O)CCC(O1)COC(=O)c1ccccc1

Level: 4

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(C(O4)OC(=O)c5ccccc5)OC(=O)c6c(cccc6)Oc(c7)ccc(c78)Oc9cc(ccc9)C(=O)OC1C(C8=O)C(CCO1)OC(=O)c1ccccc1

Level: 4

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(CO4)OC(=O)c6c(cccc6)Oc(c7)ccc(c78)Oc9cc(ccc9)C(=O)OC1C(C8=O)C(CCO1)OC(=O)c1ccccc1

Level: 4

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(C(O4)OC(=O)c6ccccc6)OC(=O)c7c(cccc7)Oc(c8)ccc(c89)Oc1cc(ccc1)C(=O)OC1C(C9=O)CCCO1

Level: 4

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(CO4)OC(=O)c5c(cccc5)Oc(c6)ccc(c67)Oc8cc(ccc8)C(=O)OC9C(C7=O)CCC(O9)COC(=O)c1ccccc1

Level: 3

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(CO4)OC(=O)c5c(cccc5)Oc(c6)ccc(c67)Oc8cc(ccc8)C(=O)OC9C(C7=O)C(CCO9)OC(=O)c1ccccc1

Level: 3

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(C(O4)OC(=O)c5ccccc5)OC(=O)c6c(cccc6)Oc(c7)ccc(c78)Oc9cc(ccc9)C(=O)OC1C(C8=O)CCCO1

Level: 3

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(CO4)OC(=O)c6c(cccc6)Oc(c7)ccc(c78)Oc9cc(ccc9)C(=O)OC1C(C8=O)CCCO1

Level: 3

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(OC(=O)c6ccccc6)C(O4)OC(=O)c7ccccc7

Level: 3

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1ccccc1C(=O)OCC(O2)CC(OC(=O)c3ccccc3)C(C4=O)C2OC(=O)c(ccc5)cc5Oc(c46)ccc(c6)Oc7ccccc7

Level: 3

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(CO4)OC(=O)c5c(cccc5)Oc(c6)ccc(c67)Oc8cc(ccc8)C(=O)OC9C(C7=O)CCCO9

Level: 2

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1ccccc1C(=O)OCC(O2)CC(OC(=O)c3ccccc3)C(C4=O)C2OC(=O)c(ccc5)cc5Oc(c46)cccc6

Level: 2

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1ccccc1C(=O)OC(O2)CC(OC(=O)c3ccccc3)C(OC(=O)c4cccc5)C2COC(=O)c(c6c45)cccc6

Level: 2

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1ccccc1C(=O)OC(O2)C(OC(=O)c3ccccc3)CC(OC(=O)c4cccc5)C2COC(=O)c(c6c45)cccc6

Level: 2

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1ccccc1C(=O)OC(CO2)C(OC(=O)c3ccccc3)C(OC(=O)c4cccc5)C2COC(=O)c(c6c45)cccc6

Level: 2

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1ccccc1C(=O)OCC(O2)CCC(C3=O)C2OC(=O)c(ccc4)cc4Oc(c35)ccc(c5)Oc6ccccc6

Level: 2

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1ccccc1C(=O)OC(CCO2)C(C3=O)C2OC(=O)c(ccc4)cc4Oc(c35)ccc(c5)Oc6ccccc6

Level: 2

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1ccccc1C(=O)OCC(O2)CCC(C3=O)C2OC(=O)c(ccc4)cc4Oc(c35)cccc5

Level: 1

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1ccccc1C(=O)OC(O2)CCC(OC(=O)c3cccc4)C2COC(=O)c(c5c34)cccc5

Level: 1

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1ccccc1C(=O)OC(CO2)CC(OC(=O)c3cccc4)C2COC(=O)c(c5c34)cccc5

Level: 1

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1ccccc1C(=O)OC(CCO2)C(OC(=O)c3cccc4)C2COC(=O)c(c5c34)cccc5

Level: 1

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1ccccc1C(=O)OC(CCO2)C(C3=O)C2OC(=O)c(ccc4)cc4Oc(c35)cccc5

Level: 1

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1ccccc1Oc(c2)ccc(c23)Oc4cc(ccc4)C(=O)OC5C(C3=O)CCCO5

Level: 1

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(CCCO4)OC(=O)c2cccc3

Level: 0

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1cccc(c12)Oc3cc(ccc3)C(=O)OC4C(C2=O)CCCO4

Level: 0

Mol. Weight: 1707.21 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 1707.21 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.04
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
132827926472257750000000000
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
17359039186549541000000000000

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
-0.15
Plasma Protein Binding
3.24
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
10.26
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-403731979654461000000000000
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-164848529621385180000
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
4.05
Micronucleos
Toxic
NR-AhR
Toxic
NR-AR
Safe
NR-AR-LBD
Toxic
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-31505821058719703000000000000000
Rat (Acute)
25408141195153584
Rat (Chronic Oral)
67577238737007530000000
Fathead Minnow
39769373327080580000000000000
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Toxic

General Properties

Boiling Point
3543531439706119700000000000000
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-1969849891365090200000000
Log(P)
-229313774976856560000
Log S
-12.94
Log(Vapor Pressure)
-116686701174408170000000000000
Melting Point
-35456903029466720000000
pKa Acid
-850246576851457600000000000
pKa Basic
-6840208399388125000000000
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9313
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8853
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.8752
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 3 0.8666
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.8658
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 3 0.8559
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.8521
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8483
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 4 0.8459
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8412
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 4 0.8398
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8333
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8253
MAP kinase-activated protein kinase 2 P49137 MAPK2_HUMAN Homo sapiens 3 0.8182
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8067
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 3 0.8054
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 3 0.7787
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7575
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7572
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7547
Thymidylate synthase P0A884 TYSY_ECOLI Escherichia coli 4 0.7228
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7172
Polymerase acidic protein Q5EP34 Q5EP34_9INFA Influenza A virus 3 0.7101
Protein mono-ADP-ribosyltransferase PARP3 Q9Y6F1 PARP3_HUMAN Homo sapiens 3 0.7076
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7061
Aminoglycoside N(3)-acetyltransferase A0A3P1UCA6 Q81P86_BACAN Bacillus anthracis 3 0.7061
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.7039
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7031

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