Putranjivan A - Compound Card

Putranjivan A

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Putranjivan A

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Phenolic
    • Subclass: Gallic Acid Derivative
Canonical Smiles O=C(c1cc(O)c(c(c1)O)O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1[C@H]1[C@]6(C(=O)O[C@H]24)C[C@]24[C@@]1([C@](O5)([C@@]4(O[C@@]1([C@H]6O2)OC[C@@H]([C@@H]1O)O)O)O)O)O)cc(O)c(c3O)O)O)O
InChI InChI=1S/C47H36O31/c48-13-1-9(2-14(49)23(13)54)35(61)75-39-32-31-29(19(71-39)7-69-36(62)10-3-15(50)24(55)27(58)20(10)21-11(37(63)72-31)4-16(51)25(56)28(21)59)74-41(65)42-8-43-45(66)33(42)22-12(38(64)73-32)5-17(52)26(57)30(22)76-47(45,68)46(43,67)78-44(40(42)77-43)34(60)18(53)6-70-44/h1-5,18-19,29,31-34,39-40,48-60,66-68H,6-8H2/t18-,19+,29+,31-,32+,33-,34-,39+,40-,42+,43+,44-,45-,46+,47-/m0/s1
InChIKey KPCDAXWKXZQJKU-FYOPXKPTSA-N
Formula C47H36O31
HBA 31
HBD 16
MW 1096.77
Rotatable Bonds 2
TPSA 501.33
LogP -2.85
Number Rings 13
Number Aromatic Rings 4
Heavy Atom Count 78
Formal Charge 0
Fraction CSP3 0.38
Exact Mass 1096.12
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Phyllanthus emblica Euphorbiaceae Plantae 296036

Showing of synonyms

  • El-Mekkawy S, Meselhy MR, et al. (1995). Inhibitory effects of Egyptian folk medicines on human immunodeficiency virus (HIV) reverse transcriptase. Chemical and Pharmaceutical Bulletin,1995,43(4),641-648. [View] [PubMed]
Pubchem: 460509

No compound-protein relationship available.

Structure

SMILES: c1cccc(C(=O)O2)c1c(cccc3)c3C(=O)OCC(OC4OC(=O)c5ccccc5)C(OC6=O)C2C4OC(=O)c(cccc7O8)c7C9C6(C1)C(O2)C3(CCCO3)OC3C8C9C123

Level: 1

Mol. Weight: 1096.77 g/mol

Structure

SMILES: C123C4C5C1OC6(CCCO6)C(O3)C7(C2)C4c8c(cccc8O5)C(=O)OC9C1C(OC7=O)C(OC9)COC(=O)c2c(cccc2)c2c(C(=O)O1)cccc2

Level: 0

Mol. Weight: 1096.77 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 1096.77 g/mol

Antiviral

Absorption

Caco-2 (logPapp)
-6.39
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
467975320.97
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
61158864168.08

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.25
Plasma Protein Binding
27.83
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
Inhibitor

Excretion

Clearance
8.62
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-1422416821.42
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-581.7
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
Safe
T. Pyriformis
-111000401002894.08
Rat (Acute)
2.47
Rat (Chronic Oral)
238085.04
Fathead Minnow
140114407721.81
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
12484468914852.08
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-6940113.55
Log(P)
-809.05
Log S
-7.65
Log(Vapor Pressure)
-411107234436.41
Melting Point
-120464.3
pKa Acid
-2995564249.78
pKa Basic
-24099203.05

No predicted protein targets found for this compound.

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