Mongolicain A - Compound Card

Mongolicain A

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Mongolicain A

Structure
Zoomed Structure
  • Family: Plantae - Fagaceae
  • Kingdom: Plantae
  • Class: Tannin
Canonical Smiles O[C@H]1Cc2c(O)cc3c(c2O[C@@H]1c1ccc(c(c1)O)O)[C@@H]1[C@@H]2OC(=O)C4C1(O3)C(=O)C(=C4c1c3C(=O)O[C@H]2[C@@H]2OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC[C@H]2OC(=O)c2c(c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O
InChI InChI=1S/C55H36O30/c56-15-2-1-10(3-17(15)58)44-21(62)4-11-16(57)8-22-27(45(11)81-44)32-47-48-46-23(9-79-50(74)12-5-18(59)34(63)37(66)24(12)25-13(52(76)82-46)6-19(60)35(64)38(25)67)80-51(75)14-7-20(61)36(65)39(68)26(14)28-30(53(77)84-48)29(41(70)43(72)40(28)69)31-33(54(78)83-47)55(32,85-22)49(73)42(31)71/h1-3,5-8,21,23,32-33,44,46-48,56-72H,4,9H2/t21-,23+,32+,33?,44+,46+,47-,48-,55?/m0/s1
InChIKey GCVPUYDXNUQSNY-GNLGHBNBSA-N
Formula C55H36O30
HBA 30
HBD 17
MW 1176.86
Rotatable Bonds 1
TPSA 510.94
LogP 2.42
Number Rings 14
Number Aromatic Rings 6
Heavy Atom Count 85
Formal Charge 0
Fraction CSP3 0.2
Exact Mass 1176.13
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Quercus suber Fagaceae Plantae 58331

Showing of synonyms

  • Ito H, Yamaguchi K, et al. (2002). Dimeric and trimeric hydrolyzable tannins from Quercus coccifera and Quercus suber. Journal of Natural Products,2002,65(3),339-345. [View] [PubMed]
Pubchem: 44576149

No compound-protein relationship available.

Structure

SMILES: c1ccccc1C(CC2)Oc3c2ccc(O4)c3C5C(OC6=O)C(OC7=O)C(OC(=O)c8c(cccc8)c9c(C(=O)OC1)cccc9)C1OC(=O)c(cccc1)c1c(ccc1)c7c1C(C6C145)=CC1=O

Level: 1

Mol. Weight: 1176.86 g/mol

Structure

SMILES: C1CCOc2c1ccc(O3)c2C4C(OC5=O)C(OC6=O)C(OC(=O)c7c(cccc7)c8c(C(=O)OC9)cccc8)C9OC(=O)c(cccc1)c1c(ccc1)c6c1C(C5C134)=CC1=O

Level: 0

Mol. Weight: 1176.86 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 1176.86 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.12
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
20203224125.52
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
2640325819915.11

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.22
Plasma Protein Binding
12.93
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
9.91
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-61408010762.78
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-25075.46
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
-4792064251663715.0
Rat (Acute)
2.65
Rat (Chronic Oral)
10278557.22
Fathead Minnow
6048961595374.19
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
538974414584253.2
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-299615963.87
Log(P)
-34878.73
Log S
-10.41
Log(Vapor Pressure)
-17748151465392.02
Melting Point
-5387924.02
pKa Acid
-129323272501.03
pKa Basic
-1040402077.41
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7902
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7902
Phosphopantetheine adenylyltransferase P9WPA5 COAD_MYCTU Mycobacterium tuberculosis 3 0.7515
Phosphopantetheine adenylyltransferase P9WPA5 COAD_MYCTU Mycobacterium tuberculosis 3 0.7515
3-hydroxy-3-methylglutaryl-coenzyme A reductase P04035 HMDH_HUMAN Homo sapiens 3 0.7167
3-hydroxy-3-methylglutaryl-coenzyme A reductase P04035 HMDH_HUMAN Homo sapiens 3 0.7167

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