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Cedronin
- Family: Plantae - Simaroubaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene Lactone
| Canonical Smiles | O=C1C=C(C)C2C(C1O)(C)C1C(O)C3OC(=O)C4C1(C(C2)O)COC34C |
|---|---|
| InChI | InChI=1S/C19H24O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8,10-15,21-23H,5-6H2,1-3H3 |
| InChIKey | FNBJCARFLWAAPK-UHFFFAOYSA-N |
| Formula | C19H24O7 |
| HBA | 7 |
| HBD | 3 |
| MW | 364.39 |
| Rotatable Bonds | 0 |
| TPSA | 113.29 |
| LogP | -0.43 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.79 |
| Exact Mass | 364.15 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Samadera madagascariensis | Simaroubaceae | Plantae | 459147 |
Showing of synonyms
Cedronin
111567-19-2
Cedronine
9,12,18-trihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13-dione
7-epi-Cedronin
CEDRONINE STEREOISOMER
DTXSID30912223
NSC267707
NSC283437
NSC-267707
NSC-283437
(1R-(1alpha,2alpha,5alpha,5aalpha,6beta,7abeta,11alpha,11aalpha,11bbeta,14S*))-1,7,7a,11,11a,11b-Hexahydro-1,6,11-trihydroxy-8,11,14-trimethyl-2H-5a,2,5-(methanoxymethano)naphth(1,2-d)oxepin-4,10(5H,6H)-dione
111614-53-0
1,6,11-Trihydroxy-8,11a,14-trimethyl-1,7,7a,11,11a,11b-hexahydro-2H-2,5,5a-(methanetriyloxymethano)naphtho[1,2-d]oxepine-4,10(5H,6H)-dione
2H-5a,2,5-(Methanoxymethano)naphth(1,2-d)oxepin-4,10(5H,6H)-dione, 1,7,7a,11,11a,11b-hexahydro-1,6,11-trihydroxy-8,11,14-trimethyl-, (1R-(1alpha,2alpha,5alpha,5aalpha,6beta,7abeta,11alpha,11aalpha,11bbeta,14S*))-
- Coombes PH, Naidoo D, et al. (2005). Quassinoids from the leaves of the Madagascan Simaroubaceae Samadera madagascariensis. Phytochemistry, 2005, 66(23), 2734–2739. [View]
Pubchem:
183337
Cas:
111567-19-2
No compound-protein relationship available.
SMILES: C123C4C(OC1)C(OC4=O)CC2C5C(CC3)C=CC(=O)C5
Level: 0
Mol. Weight: 364.39 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.93
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.850
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.35
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.440
- Plasma Protein Binding
- 15.53
- 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
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 4.330
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.780
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.110
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.940
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -1.600
- Rat (Acute)
- 3.900
- Rat (Chronic Oral)
- 2.560
- Fathead Minnow
- 3.990
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 396.950
- Hydration Free Energy
- -8.850
- Log(D) at pH=7.4
- 0.300
- Log(P)
- -0.24
- Log S
- -2.2
- Log(Vapor Pressure)
- -8.16
- Melting Point
- 203.52
- pKa Acid
- 5.74
- pKa Basic
- 3.95
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.8468 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 3 | 0.7589 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.7304 |