Nilotinin D3 - Compound Card

Nilotinin D3

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Nilotinin D3

Structure
Zoomed Structure
  • Family: Plantae - Tamaricaceae
  • Kingdom: Plantae
  • Class: Tannin
Canonical Smiles O[C@@H]1OC2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H](C1OC(=O)c1cc(O)c(c(c1Oc1cc(cc(c1O)O)C(=O)OC1OC2COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]2[C@@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O
InChI InChI=1S/C75H54O48/c76-25-1-16(2-26(77)44(25)88)65(102)119-61-59-38(14-112-69(106)20-9-32(83)48(92)53(97)40(20)42-22(71(108)117-59)11-34(85)50(94)55(42)99)115-74(111)63(61)121-73(110)24-13-36(87)52(96)57(101)58(24)114-37-8-19(7-31(82)47(37)91)68(105)123-75-64(122-67(104)18-5-29(80)46(90)30(81)6-18)62(120-66(103)17-3-27(78)45(89)28(79)4-17)60-39(116-75)15-113-70(107)21-10-33(84)49(93)54(98)41(21)43-23(72(109)118-60)12-35(86)51(95)56(43)100/h1-13,38-39,59-64,74-101,111H,14-15H2/t38?,39?,59-,60-,61+,62+,63?,64+,74-,75?/m1/s1
InChIKey FJDUJQOYRAWLJI-HXJXVOMQSA-N
Formula C75H54O48
HBA 48
HBD 27
MW 1723.21
Rotatable Bonds 12
TPSA 810.6
LogP 2.75
Number Rings 13
Number Aromatic Rings 9
Heavy Atom Count 123
Formal Charge 0
Fraction CSP3 0.16
Exact Mass 1722.18
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. (2009). Monomeric and dimeric hydrolysable tannins of Tamarix nilotica. Phytochemistry,2009,70(10),1286-1293. [View] [PubMed]
Pubchem: 162817059

No compound-protein relationship available.

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(CO4)OC(=O)c6c(cccc6)Oc(ccc7)cc7C(=O)OC(O8)C(OC(=O)c9ccccc9)C(OC(=O)c1ccccc1)C(OC(=O)c1cccc2)C8COC(=O)c(c3c12)cccc3

Level: 6

Mol. Weight: 1723.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(CO4)OC(=O)c5c(cccc5)Oc(ccc6)cc6C(=O)OC(O7)C(OC(=O)c8ccccc8)C(OC(=O)c9ccccc9)C(OC(=O)c1cccc2)C7COC(=O)c(c3c12)cccc3

Level: 5

Mol. Weight: 1723.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(CO4)OC(=O)c6c(cccc6)Oc(ccc7)cc7C(=O)OC(O8)CC(OC(=O)c9ccccc9)C(OC(=O)c1cccc2)C8COC(=O)c(c3c12)cccc3

Level: 5

Mol. Weight: 1723.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(CO4)OC(=O)c6c(cccc6)Oc(ccc7)cc7C(=O)OC(O8)C(OC(=O)c9ccccc9)CC(OC(=O)c1cccc2)C8COC(=O)c(c3c12)cccc3

Level: 5

Mol. Weight: 1723.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(CO4)OC(=O)c5c(cccc5)Oc(ccc6)cc6C(=O)OC(O7)CC(OC(=O)c8ccccc8)C(OC(=O)c9cccc1)C7COC(=O)c(c2c19)cccc2

Level: 4

Mol. Weight: 1723.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(CO4)OC(=O)c5c(cccc5)Oc(ccc6)cc6C(=O)OC(O7)C(OC(=O)c8ccccc8)CC(OC(=O)c9cccc1)C7COC(=O)c(c2c19)cccc2

Level: 4

Mol. Weight: 1723.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(CO4)OC(=O)c6c(cccc6)Oc(ccc7)cc7C(=O)OC(O8)CCC(OC(=O)c9cccc1)C8COC(=O)c(c2c19)cccc2

Level: 4

Mol. Weight: 1723.21 g/mol

Structure

SMILES: c1ccccc1Oc(ccc2)cc2C(=O)OC(O3)C(OC(=O)c4ccccc4)C(OC(=O)c5ccccc5)C(OC(=O)c6cccc7)C3COC(=O)c(c8c67)cccc8

Level: 4

Mol. Weight: 1723.21 g/mol

Structure

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(CO4)OC(=O)c5c(cccc5)Oc(ccc6)cc6C(=O)OC(O7)CCC(OC(=O)c8cccc9)C7COC(=O)c(c1c89)cccc1

Level: 3

Mol. Weight: 1723.21 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: 1723.21 g/mol

Structure

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC(CO3)C(OC(=O)c4ccccc4)C(OC(=O)c5cccc6)C3COC(=O)c(c7c56)cccc7

Level: 3

Mol. Weight: 1723.21 g/mol

Structure

SMILES: c1ccccc1Oc(ccc2)cc2C(=O)OC(O3)CC(OC(=O)c4ccccc4)C(OC(=O)c5cccc6)C3COC(=O)c(c7c56)cccc7

Level: 3

Mol. Weight: 1723.21 g/mol

Structure

SMILES: c1ccccc1Oc(ccc2)cc2C(=O)OC(O3)C(OC(=O)c4ccccc4)CC(OC(=O)c5cccc6)C3COC(=O)c(c7c56)cccc7

Level: 3

Mol. Weight: 1723.21 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: 1723.21 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: 1723.21 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: 1723.21 g/mol

Structure

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC(CO3)CC(OC(=O)c4cccc5)C3COC(=O)c(c6c45)cccc6

Level: 2

Mol. Weight: 1723.21 g/mol

Structure

SMILES: c1ccccc1Oc(ccc2)cc2C(=O)OC(O3)CCC(OC(=O)c4cccc5)C3COC(=O)c(c6c45)cccc6

Level: 2

Mol. Weight: 1723.21 g/mol

Structure

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

Level: 1

Mol. Weight: 1723.21 g/mol

Structure

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

Level: 1

Mol. Weight: 1723.21 g/mol

Structure

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

Level: 1

Mol. Weight: 1723.21 g/mol

Structure

SMILES: c1ccccc1Oc2ccccc2

Level: 1

Mol. Weight: 1723.21 g/mol

Structure

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

Level: 0

Mol. Weight: 1723.21 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 1723.21 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
580032990941404900000000000
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
75803549313033650000000000000

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
-0.38
Plasma Protein Binding
-2.47
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
Non-Inhibitor

Excretion

Clearance
10.29
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-1763018935377440000000000000
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-719861594378099800000
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
-137579793990889340000000000000000
Rat (Acute)
110952414145104830
Rat (Chronic Oral)
295096658273256450000000
Fathead Minnow
173665098753225520000000000000
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
15473912211022346000000000000000
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-8601951868667408000000000
Log(P)
-1001368581670066500000
Log S
-10.74
Log(Vapor Pressure)
-509548089112408100000000000000
Melting Point
-154833400002573800000000
pKa Acid
-3712862833398614000000000000
pKa Basic
-29869862673605230000000000
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8204
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8204
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8027
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8027
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7723
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7723
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 4 0.7475
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 4 0.7475
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 3 0.7453
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 3 0.7453
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 4 0.7310
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 4 0.7310
Hypoxanthine-guanine phosphoribosyltransferase P00492 HPRT_HUMAN Homo sapiens 4 0.7174
Hypoxanthine-guanine phosphoribosyltransferase P00492 HPRT_HUMAN Homo sapiens 4 0.7174
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7137
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7137
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7100
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7100
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.7042
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.7042

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