Nilotinin D7 - Compound Card

Nilotinin D7

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Nilotinin D7

Structure
Zoomed Structure
  • Family: Plantae - Tamaricaceae
  • Kingdom: Plantae
  • Class: Tannin
Canonical Smiles O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(Oc3c(cc(c(c3O)O)O)C(=O)O[C@H]3[C@H](OOC(=O)c4cc(O)c(c(c4)O)O)O[C@H]4[C@H]([C@@H]3OOC(=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)c(c(c1Oc1cc(C(=O)O2)cc(c1O)O)O)O
InChI InChI=1S/C75H54O50/c76-26-1-17(2-27(77)44(26)88)65(102)111-15-40-53(97)61(118-66(103)18-3-28(78)45(89)29(79)4-18)63-74(115-40)121-67(104)21-9-34(84)48(92)38(10-21)113-59-25(73(110)119-63)14-39(52(96)57(59)101)114-58-24(13-37(87)51(95)56(58)100)72(109)120-64-62(122-123-68(105)19-5-30(80)46(90)31(81)6-19)60-41(116-75(64)125-124-69(106)20-7-32(82)47(91)33(83)8-20)16-112-70(107)22-11-35(85)49(93)54(98)42(22)43-23(71(108)117-60)12-36(86)50(94)55(43)99/h1-14,40-41,53,60-64,74-101H,15-16H2/t40-,41-,53-,60-,61+,62+,63-,64-,74+,75+/m1/s1
InChIKey LMNRGRFQEDPBIF-DIPFLXFMSA-N
Formula C75H54O50
HBA 50
HBD 26
MW 1755.21
Rotatable Bonds 15
TPSA 818.06
LogP 3.03
Number Rings 13
Number Aromatic Rings 9
Heavy Atom Count 125
Formal Charge 0
Fraction CSP3 0.16
Exact Mass 1754.17
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Tamarix nilotica Tamaricaceae Plantae 189799

Showing of synonyms

  • Orabi MA, Taniguchi S, et al. (2010). Hydrolyzable tannins of tamaricaceous plants. III. Hellinoyl- and macrocyclic-type ellagitannins from Tamarix nilotica. Journal of Natural Products,2010,73(5),870-879. [View] [PubMed]
Pubchem: 101517209
Nmrshiftdb2: 60048916

No compound-protein relationship available.

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OOC(=O)c5ccccc5)C(C(O4)OOC(=O)c6ccccc6)OC(=O)c7c(cccc7)Oc(c8)ccc(c89)Oc1cc(ccc1)C(=O)OC1C(OC9=O)C(OC(=O)c2ccccc2)CC(O1)COC(=O)c1ccccc1

Level: 6

Mol. Weight: 1755.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OOC(=O)c5ccccc5)C(C(O4)OOC(=O)c6ccccc6)OC(=O)c7c(cccc7)Oc(c8)ccc(c89)Oc1cc(ccc1)C(=O)OC1C(OC9=O)CCC(O1)COC(=O)c1ccccc1

Level: 5

Mol. Weight: 1755.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OOC(=O)c5ccccc5)C(C(O4)OOC(=O)c6ccccc6)OC(=O)c7c(cccc7)Oc(c8)ccc(c89)Oc1cc(ccc1)C(=O)OC1C(OC9=O)C(CCO1)OC(=O)c1ccccc1

Level: 5

Mol. Weight: 1755.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(C(O4)OOC(=O)c5ccccc5)OC(=O)c6c(cccc6)Oc(c7)ccc(c78)Oc9cc(ccc9)C(=O)OC1C(OC8=O)C(OC(=O)c2ccccc2)CC(O1)COC(=O)c1ccccc1

Level: 5

Mol. Weight: 1755.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OOC(=O)c5ccccc5)C(CO4)OC(=O)c6c(cccc6)Oc(c7)ccc(c78)Oc9cc(ccc9)C(=O)OC1C(OC8=O)C(OC(=O)c2ccccc2)CC(O1)COC(=O)c1ccccc1

Level: 5

Mol. Weight: 1755.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OOC(=O)c5ccccc5)C(C(O4)OOC(=O)c6ccccc6)OC(=O)c7c(cccc7)Oc(c8)ccc(c89)Oc1cc(ccc1)C(=O)OC1C(OC9=O)CCCO1

Level: 4

Mol. Weight: 1755.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(C(O4)OOC(=O)c5ccccc5)OC(=O)c6c(cccc6)Oc(c7)ccc(c78)Oc9cc(ccc9)C(=O)OC1C(OC8=O)CCC(O1)COC(=O)c1ccccc1

Level: 4

Mol. Weight: 1755.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OOC(=O)c5ccccc5)C(CO4)OC(=O)c6c(cccc6)Oc(c7)ccc(c78)Oc9cc(ccc9)C(=O)OC1C(OC8=O)CCC(O1)COC(=O)c1ccccc1

Level: 4

Mol. Weight: 1755.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(C(O4)OOC(=O)c5ccccc5)OC(=O)c6c(cccc6)Oc(c7)ccc(c78)Oc9cc(ccc9)C(=O)OC1C(OC8=O)C(CCO1)OC(=O)c1ccccc1

Level: 4

Mol. Weight: 1755.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OOC(=O)c5ccccc5)C(CO4)OC(=O)c6c(cccc6)Oc(c7)ccc(c78)Oc9cc(ccc9)C(=O)OC1C(OC8=O)C(CCO1)OC(=O)c1ccccc1

Level: 4

Mol. Weight: 1755.21 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(OC7=O)C(OC(=O)c1ccccc1)CC(O9)COC(=O)c1ccccc1

Level: 4

Mol. Weight: 1755.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(C(O4)OOC(=O)c5ccccc5)OC(=O)c6c(cccc6)Oc(c7)ccc(c78)Oc9cc(ccc9)C(=O)OC1C(OC8=O)CCCO1

Level: 3

Mol. Weight: 1755.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OOC(=O)c5ccccc5)C(CO4)OC(=O)c6c(cccc6)Oc(c7)ccc(c78)Oc9cc(ccc9)C(=O)OC1C(OC8=O)CCCO1

Level: 3

Mol. Weight: 1755.21 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(OC7=O)CCC(O9)COC(=O)c1ccccc1

Level: 3

Mol. Weight: 1755.21 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(OC7=O)C(CCO9)OC(=O)c1ccccc1

Level: 3

Mol. Weight: 1755.21 g/mol

Structure

SMILES: c1ccccc1C(=O)OOC(O2)C(OC(=O)c3ccccc3)C(OOC(=O)c4ccccc4)C(OC(=O)c5cccc6)C2COC(=O)c(c7c56)cccc7

Level: 3

Mol. Weight: 1755.21 g/mol

Structure

SMILES: c1ccccc1C(=O)OCC(O2)CC(OC(=O)c3ccccc3)C(OC4=O)C2OC(=O)c(ccc5)cc5Oc(c46)ccc(c6)Oc7ccccc7

Level: 3

Mol. Weight: 1755.21 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(OC7=O)CCCO9

Level: 2

Mol. Weight: 1755.21 g/mol

Structure

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

Level: 2

Mol. Weight: 1755.21 g/mol

Structure

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

Level: 2

Mol. Weight: 1755.21 g/mol

Structure

SMILES: c1ccccc1C(=O)OCC(O2)CC(OC(=O)c3ccccc3)C(OC4=O)C2OC(=O)c(ccc5)cc5Oc(c46)cccc6

Level: 2

Mol. Weight: 1755.21 g/mol

Structure

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

Level: 2

Mol. Weight: 1755.21 g/mol

Structure

SMILES: c1ccccc1C(=O)OCC(O2)CCC(OC3=O)C2OC(=O)c(ccc4)cc4Oc(c35)ccc(c5)Oc6ccccc6

Level: 2

Mol. Weight: 1755.21 g/mol

Structure

SMILES: c1ccccc1C(=O)OC(CCO2)C(OC3=O)C2OC(=O)c(ccc4)cc4Oc(c35)ccc(c5)Oc6ccccc6

Level: 2

Mol. Weight: 1755.21 g/mol

Structure

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

Level: 1

Mol. Weight: 1755.21 g/mol

Structure

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

Level: 1

Mol. Weight: 1755.21 g/mol

Structure

SMILES: c1ccccc1C(=O)OCC(O2)CCC(OC3=O)C2OC(=O)c(ccc4)cc4Oc(c35)cccc5

Level: 1

Mol. Weight: 1755.21 g/mol

Structure

SMILES: c1ccccc1C(=O)OC(CCO2)C(OC3=O)C2OC(=O)c(ccc4)cc4Oc(c35)cccc5

Level: 1

Mol. Weight: 1755.21 g/mol

Structure

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

Level: 1

Mol. Weight: 1755.21 g/mol

Structure

SMILES: c1ccccc1Oc(c2)ccc(c23)Oc4cc(ccc4)C(=O)OC5C(OC3=O)CCCO5

Level: 1

Mol. Weight: 1755.21 g/mol

Structure

SMILES: c1cccc(c12)Oc3cc(ccc3)C(=O)OC4C(OC2=O)CCCO4

Level: 0

Mol. Weight: 1755.21 g/mol

Structure

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

Level: 0

Mol. Weight: 1755.21 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 1755.21 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
6754104611400503000000000000
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
882681942886372500000000000000

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
-0.14
Plasma Protein Binding
3.83
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
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
10.54
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-20529183661550607000000000000
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-8382307496686376000000
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
-1602025197600179400000000000000000
Rat (Acute)
1291966970249698800
Rat (Chronic Oral)
3436204215866111000000000
Fathead Minnow
2022214253058796800000000000000
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
180183430859974900000000000000000
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-100164009014111860000000000
Log(P)
-11660272057317822000000
Log S
-12.36
Log(Vapor Pressure)
-5933347991592872000000000000000
Melting Point
-1802931913729980200000000
pKa Acid
-43233800172388400000000000000
pKa Basic
-347814654506521400000000000
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 0.9279
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9279
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 3 0.8591
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 3 0.8591
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.8575
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.8575
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.8523
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.8523
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 4 0.8409
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 4 0.8409
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8345
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8345
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8261
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8261
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8258
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8258
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8085
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8085
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7961
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7961
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 3 0.7805
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 3 0.7805
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7801
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7801
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 3 0.7791
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 3 0.7791
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7690
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7690
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7504
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7504
Hypoxanthine-guanine phosphoribosyltransferase P00492 HPRT_HUMAN Homo sapiens 4 0.7351
Hypoxanthine-guanine phosphoribosyltransferase P00492 HPRT_HUMAN Homo sapiens 4 0.7351
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7268
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7268
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7245
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7245
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7236
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7236
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7206
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7206
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7205
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7205
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7200
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7200
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.7049
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.7049
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7005
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7005

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