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Kenganthranol D
- Family: Plantae - Hypericaceae
- Kingdom: Plantae
-
Class: Anthraquinone
- Subclass: Prenylated Anthracene
| Canonical Smiles | CC(=CCc1c(C)c2C[C@H]3O[C@@]4(c2c(c1O)C(=O)C1=C4C2C=CC(OC2C=C1O)(C)C)OC3(C)C)C |
|---|---|
| InChI | InChI=1S/C30H34O6/c1-14(2)8-9-16-15(3)18-12-21-29(6,7)36-30(35-21)24-17-10-11-28(4,5)34-20(17)13-19(31)22(24)27(33)23(25(18)30)26(16)32/h8,10-11,13,17,20-21,31-32H,9,12H2,1-7H3/t17?,20?,21-,30-/m1/s1 |
| InChIKey | XBJUOMGRRJXLNS-PKKCWRPDSA-N |
| Formula | C30H34O6 |
| HBA | 6 |
| HBD | 2 |
| MW | 490.6 |
| Rotatable Bonds | 2 |
| TPSA | 85.22 |
| LogP | 5.41 |
| Number Rings | 6 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.5 |
| Exact Mass | 490.24 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Harungana madagascariensis | Hypericaceae | Plantae | 198768 |
Showing of synonyms
Kenganthranol D
(1R,19R)-10,14-dihydroxy-6,6,16,20,20-pentamethyl-15-(3-methylbut-2-enyl)-7,21,23-trioxahexacyclo(11.8.1.11,19.02,11.03,8.017,22)tricosa-2(11),4,9,13(22),14,16-hexaen-12-one
(1R,19R)-10,14-dihydroxy-6,6,16,20,20-pentamethyl-15-(3-methylbut-2-enyl)-7,21,23-trioxahexacyclo[11.8.1.11,19.02,11.03,8.017,22]tricosa-2(11),4,9,13(22),14,16-hexaen-12-one
CHEMBL375049
No compound-protein relationship available.
SMILES: O1CC(O2)Cc3cccc(c3C124)C(=O)C5=C4C6C(C=C5)OCC=C6
Level: 0
Mol. Weight: 490.6 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.74
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.74
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.62
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.14
- Plasma Protein Binding
- 82.5
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 10.45
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.05
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.5
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.53
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -497.53
- Rat (Acute)
- 3.17
- Rat (Chronic Oral)
- 2.14
- Fathead Minnow
- 5.69
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 498.23
- Hydration Free Energy
- -3.11
- Log(D) at pH=7.4
- 4.23
- Log(P)
- 6.73
- Log S
- -5.6
- Log(Vapor Pressure)
- -8.53
- Melting Point
- 212.67
- pKa Acid
- 5.62
- pKa Basic
- 4.39