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Terchebulin
- Family: Plantae - Combretaceae
- Kingdom: Plantae
-
Class: Tannin
- Subclass: Ellagitannin
| Canonical Smiles | OC1OC2COC(=O)c3cc(O)c(c(c3Oc3cc4c5c6c(c(c7c(C(=O)OC2C2C1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c7O)O)c(O)c(O)c6oc4=O)c(=O)oc5c3O)O)O |
|---|---|
| InChI | InChI=1S/C48H28O30/c49-12-1-7-18(30(58)25(12)53)19-8(2-13(50)26(54)31(19)59)45(67)78-41-40(77-44(7)66)37-17(73-48(41)70)6-71-42(64)11-4-15(52)28(56)34(62)36(11)72-16-5-10-21-23-24(47(69)76-38(21)29(16)57)22(33(61)35(63)39(23)75-46(10)68)20-9(43(65)74-37)3-14(51)27(55)32(20)60/h1-5,17,37,40-41,48-63,70H,6H2 |
| InChIKey | XLTUFSWXCLUYIA-UHFFFAOYSA-N |
| Formula | C48H28O30 |
| HBA | 30 |
| HBD | 16 |
| MW | 1084.72 |
| Rotatable Bonds | 0 |
| TPSA | 507.76 |
| LogP | 2.38 |
| Number Rings | 12 |
| Number Aromatic Rings | 8 |
| Heavy Atom Count | 78 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.12 |
| Exact Mass | 1084.07 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Combretum hartmannianum | Combretaceae | Plantae | 99434 |
Showing of synonyms
Terchebulin
132854-40-1
4,5,6,14,20,21,22,25,26,27,38,39,40,43,44,55-hexadecahydroxy-2,10,13,16,31,34,46,53-octaoxaundecacyclo[46.7.1.03,8.012,33.015,32.018,23.024,29.036,41.042,51.045,50.049,54]hexapentaconta-1(55),3,5,7,18,20,22,24,26,28,36,38,40,42,44,48(56),49(54),50-octadecaene-9,17,30,35,47,52-hexone
4,5,6,14,20,21,22,25,26,27,38,39,40,43,44,55-hexadecahydroxy-2,10,13,16,31,34,46,53-octaoxaundecacyclo[46.7.1.0(3),?.0(1)(2),(3)(3).0(1)?,(3)(2).0(1)?,(2)(3).0(2)?,(2)?.0(3)?,?(1).0?(2),?(1).0??,??.0??,??]hexapentaconta-1(55),3(8),4,6,18(23),19,21,24(29),25,27,36(41),37,39,42,44,48(56),49(54),50-octadecaene-9,17,30,35,47,52-hexone
- Morgan AMA, Mohamed AE, et al. (2018). Pentacyclic triterpenes from the stem bark of Combretum hartmannianum Schweinf. Biochemical Systematics and Ecology, 2018, 77, 48-50. [View]
Pubchem:
16175789
Cas:
132854-40-1
No compound-protein relationship available.
SMILES: c12c3c4c(=O)oc2ccc5c1c(=O)oc3cc(c4)Oc6c(cccc6)C(=O)OCC7C(OC(=O)c8c5cccc8)C9C(CO7)OC(=O)c1c(cccc1)c1c(C(=O)O9)cccc1
Level: 0
Mol. Weight: 1084.72 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.11
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 3655195.11
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 477691866.63
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.61
- Plasma Protein Binding
- 11.77
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- 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
- -11110021.08
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -4.64
- 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
- -866987682632.88
- Rat (Acute)
- 2.62
- Rat (Chronic Oral)
- 1858.25
- Fathead Minnow
- 1094387344.29
- 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
- 97512076673.45
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -54205.41
- Log(P)
- -4.68
- Log S
- -7.38
- Log(Vapor Pressure)
- -3211023252.02
- Melting Point
- 145.93
- pKa Acid
- -23397346.41
- pKa Basic
- -188202.35
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.8120 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.7980 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7934 |