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Castalin
- Family: Plantae - Myrtaceae
- Kingdom: Plantae
-
Class: Tannin
- Subclass: Ellagitannin
| Canonical Smiles | OCC1OC(=O)c2cc(O)c(c(c2c2c3C(=O)OC(C1O)C1OC(=O)c4c(C1O)c(O)c(c(c4c3c(c(c2O)O)O)O)O)O)O |
|---|---|
| InChI | InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2 |
| InChIKey | PPUHUWSVCUJGTD-UHFFFAOYSA-N |
| Formula | C27H20O18 |
| HBA | 18 |
| HBD | 12 |
| MW | 632.44 |
| Rotatable Bonds | 1 |
| TPSA | 321.66 |
| LogP | -0.63 |
| Number Rings | 7 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 45 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.22 |
| Exact Mass | 632.06 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Melaleuca quinquenervia | Myrtaceae | Plantae | 164942 |
Showing of synonyms
Castalin
19086-75-0
BA7JCC4U52
7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione
NSC 297536
NSC-297536
7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo(13.10.3.12,6.05,10.011,28.016,21)nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione
NEOVESCALIN, INTRAMOL. 25,17-ESTER, (15.BETA.)-
12H-8,17,21-(EPOXYETHANYLYLIDYNE)-4,7-METHANO-5H-DIBENZO(H,O)(1,6)DIOXACYCLOHEPTADECIN-5,12,23-TRIONE, 7,8,9,10-TETRAHYDRO-1,2,3,9,14,15,16,18,19,20,25-UNDECAHYDROXY-10-(HYDROXYMETHYL)-
NEOVESCALIN, INTRAMOL. 25,17-ESTER, (15BETA)-
NSC297536
UNII-BA7JCC4U52
SCHEMBL12478165
DTXSID901029284
UAA08675
AKOS040735472
Q5049587
No compound-protein relationship available.
SMILES: c12c3c4c5c(ccc4)c6c(cccc6)C(=O)OCCC(OC5=O)C(OC2=O)Cc1ccc3
Level: 0
Mol. Weight: 632.44 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.18
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.97
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 26.17
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.31
- Plasma Protein Binding
- 6.21
- 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
- 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
- Non-Inhibitor
Excretion
- Clearance
- 10.44
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -5.34
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.42
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.33
- 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
- -35419.45
- Rat (Acute)
- 2.33
- Rat (Chronic Oral)
- 4.34
- Fathead Minnow
- 61.21
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 403.4
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -6.02
- Log(P)
- 0.5
- Log S
- -4.37
- Log(Vapor Pressure)
- -29.53
- Melting Point
- 215.45
- pKa Acid
- 4.75
- pKa Basic
- 8.84