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Vermaculitin
- Family: Plantae - Tamaricaceae
- Kingdom: Plantae
-
Class: Tannin
- Subclass: Ellagitannin
| 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)ccc4)OC(C(C3O)O)CO)O |
|---|---|
| InChI | InChI=1S/C47H40O30/c48-11-25-31(59)35(63)39-46(71-25)76-41(64)13-2-1-3-16(4-13)69-36-17(9-22(53)29(57)33(36)61)45(68)75-40-38(73-42(65)14-5-19(50)27(55)20(51)6-14)32(60)26(12-49)72-47(40)77-43(66)15-7-21(52)28(56)24(8-15)70-37-18(44(67)74-39)10-23(54)30(58)34(37)62/h1-10,25-26,31-32,35,38-40,46-63H,11-12H2 |
| InChIKey | JQULEGADLKYNAU-UHFFFAOYSA-N |
| Formula | C47H40O30 |
| HBA | 30 |
| HBD | 16 |
| MW | 1084.81 |
| Rotatable Bonds | 4 |
| TPSA | 492.1 |
| LogP | -0.15 |
| Number Rings | 8 |
| Number Aromatic Rings | 5 |
| Heavy Atom Count | 77 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.26 |
| Exact Mass | 1084.16 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Reaumuria vermiculata | Tamaricaceae | Plantae | 1518163 |
Showing of synonyms
Vermaculitin
No compound-protein relationship available.
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: 1084.81 g/mol
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: 1084.81 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 1084.81 g/mol
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -6.29
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 718503.68
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 93900872.42
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.34
- Plasma Protein Binding
- -11.21
- 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
- 9.41
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -2183911.8
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.79
- 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
- -170425553266.61
- Rat (Acute)
- 2.69
- Rat (Chronic Oral)
- 364.82
- Fathead Minnow
- 215125907.98
- 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
- 19168136262.18
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -10651.65
- Log(P)
- -0.52
- Log S
- -6.65
- Log(Vapor Pressure)
- -631197050.23
- Melting Point
- 283.38
- pKa Acid
- -4599220.52
- pKa Basic
- -36984.56
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.7960 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.7960 |
| Hypoxanthine-guanine phosphoribosyltransferase | P00492 | HPRT_HUMAN | Homo sapiens | 4 | 0.7891 |
| Hypoxanthine-guanine phosphoribosyltransferase | P00492 | HPRT_HUMAN | Homo sapiens | 4 | 0.7891 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.7891 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.7891 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 4 | 0.7765 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 4 | 0.7765 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7745 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7745 |
| Purine nucleoside phosphorylase | P55859 | PNPH_BOVIN | Bos taurus | 4 | 0.7722 |
| Purine nucleoside phosphorylase | P55859 | PNPH_BOVIN | Bos taurus | 4 | 0.7722 |
| Purine nucleoside phosphorylase | P55859 | PNPH_BOVIN | Bos taurus | 4 | 0.7664 |
| Purine nucleoside phosphorylase | P55859 | PNPH_BOVIN | Bos taurus | 4 | 0.7664 |
| Serine/threonine-protein kinase Chk1 | O14757 | CHK1_HUMAN | Homo sapiens | 3 | 0.7548 |
| Serine/threonine-protein kinase Chk1 | O14757 | CHK1_HUMAN | Homo sapiens | 3 | 0.7548 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 3 | 0.7503 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 3 | 0.7503 |
| Tannase | B3Y018 | B3Y018_LACPN | Lactiplantibacillus plantarum | 4 | 0.7323 |
| Tannase | B3Y018 | B3Y018_LACPN | Lactiplantibacillus plantarum | 4 | 0.7323 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7151 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7151 |
| Purine nucleoside phosphorylase | B9JYS2 | B9JYS2_AGRVS | Agrobacterium vitis | 4 | 0.7020 |
| Purine nucleoside phosphorylase | B9JYS2 | B9JYS2_AGRVS | Agrobacterium vitis | 4 | 0.7020 |