Vermiculatin - Compound Card

Vermiculatin

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Vermiculatin

Structure
Zoomed Structure
  • Family: Plantae - Tamaricaceae
  • Kingdom: Plantae
  • Class: Tannin
    • Subclass: Hydrolyzable Tannin
Canonical Smiles OCC1OC2OC(=O)c3cc(O)c(c(c3)Oc3c(cc(c(c3O)O)O)C(=O)OC3C(OC(=O)c4cc(Oc5c(C(=O)OC2C(C1O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c5O)O)c(O)c(c4)O)OC(C(C3O)O)CO)O
InChI InChI=1S/C47H40O32/c48-9-24-31(61)35(65)39-46(73-24)78-42(67)12-3-18(52)27(57)22(5-12)72-37-15(8-21(55)30(60)34(37)64)45(70)77-40-38(75-41(66)11-1-16(50)26(56)17(51)2-11)32(62)25(10-49)74-47(40)79-43(68)13-4-19(53)28(58)23(6-13)71-36-14(44(69)76-39)7-20(54)29(59)33(36)63/h1-8,24-25,31-32,35,38-40,46-65H,9-10H2
InChIKey CIVPUHCCIYDGIF-UHFFFAOYSA-N
Formula C47H40O32
HBA 32
HBD 18
MW 1116.81
Rotatable Bonds 4
TPSA 532.56
LogP -0.74
Number Rings 8
Number Aromatic Rings 5
Heavy Atom Count 79
Formal Charge 0
Fraction CSP3 0.26
Exact Mass 1116.15
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Tamarix aphylla Tamaricaceae Plantae 189786

Showing of synonyms

  • Orabi MA, Yoshimura M, et al. (2015). Ellagitannins, gallotannins, and gallo-ellagitannins from the galls of Tamarix aphylla. Fitoterapia,2015,104,55-63. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: c1ccccc1C(=O)OC(CCO2)C(OC3=O)C2OC(=O)c(ccc4)cc4Oc(cccc5)c5C(=O)OC(CCCO6)C6OC(=O)c(ccc7)cc7Oc(c38)cccc8

Level: 1

Mol. Weight: 1116.81 g/mol

Structure

SMILES: c1cccc(c12)Oc3cc(ccc3)C(=O)OC4C(CCCO4)OC(=O)c5c(cccc5)Oc6cc(ccc6)C(=O)OC7C(OC2=O)CCCO7

Level: 0

Mol. Weight: 1116.81 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 1116.81 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.32
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
1517103.46
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
198268620.26

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.27
Plasma Protein Binding
-13.92
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
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
10.21
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-4611266.03
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.63
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.05
Micronucleos
Toxic
NR-AhR
Toxic
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-359848009729.27
Rat (Acute)
2.63
Rat (Chronic Oral)
769.9
Fathead Minnow
454231336.29
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
40472912334.91
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-22498.0
Log(P)
-2.34
Log S
-7.08
Log(Vapor Pressure)
-1332752471.25
Melting Point
242.64
pKa Acid
-9711163.38
pKa Basic
-78107.34
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.8132
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7933
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.7792
Thymidylate synthase P0A884 TYSY_ECOLI Escherichia coli 4 0.7203

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