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Cedmiline
- Family: Plantae - Ptaeroxylaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Hexanortriterpenoid
| Canonical Smiles | O=C1C[C@H]2C(C)(C)OC(=O)C=C[C@@]2([C@@H]2[C@@]3(C1)O[C@@H]([C@](C3=O)(CC2)C)c1ccoc1)C |
|---|---|
| InChI | InChI=1S/C24H28O6/c1-21(2)17-11-15(25)12-24-16(22(17,3)9-6-18(26)29-21)5-8-23(4,20(24)27)19(30-24)14-7-10-28-13-14/h6-7,9-10,13,16-17,19H,5,8,11-12H2,1-4H3/t16-,17+,19-,22-,23-,24-/m1/s1 |
| InChIKey | JFVLLZQSYBQDMP-APSJBYJHSA-N |
| Formula | C24H28O6 |
| HBA | 6 |
| HBD | 0 |
| MW | 412.48 |
| Rotatable Bonds | 1 |
| TPSA | 82.81 |
| LogP | 3.95 |
| Number Rings | 5 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.62 |
| Exact Mass | 412.19 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cedrelopsis grevei | Ptaeroxylaceae | Plantae | 864332 |
Showing of synonyms
Cedmiline
- Mulholland DA, Naidoo D, et al. (2003). Secondary metabolites from Cedrelopsis grevei (Ptaeroxylaceae). Phytochemistry, 2003, 64(2), 631–635. [View]
No compound-protein relationship available.
SMILES: c1occc1C(O2)C(C3=O)CCC(C234)C5C(CC(=O)C4)COC(=O)C=C5
Level: 1
Mol. Weight: 412.48 g/mol
SMILES: O=C1C(CO2)CCC(C123)C4C(CC(=O)C3)COC(=O)C=C4
Level: 0
Mol. Weight: 412.48 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 412.48 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.69
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.77
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.05
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.97
- Plasma Protein Binding
- 63.92
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- 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
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 11.73
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.15
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.76
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.29
- 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
- Toxic
- T. Pyriformis
- -32.74
- Rat (Acute)
- 3.9
- Rat (Chronic Oral)
- 1.95
- Fathead Minnow
- 3.93
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 449.27
- Hydration Free Energy
- -4.23
- Log(D) at pH=7.4
- 2.93
- Log(P)
- 2.37
- Log S
- -4.89
- Log(Vapor Pressure)
- -8.56
- Melting Point
- 234.43
- pKa Acid
- 6.08
- pKa Basic
- 3.43
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| AcsD | Q93AT8 | Q93AT8_DICCH | Dickeya chrysanthemi | 3 | 0.8036 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7954 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7857 |
| Probable NDP-rhamnosyltransferase | Q9ALM8 | Q9ALM8_SACSN | Saccharopolyspora spinosa | 2 | 0.7614 |
| Mycocyclosin synthase | P9WPP7 | CP121_MYCTU | Mycobacterium tuberculosis | 2 | 0.7532 |
| 3-ketosteroid dehydrogenase | Q9RA02 | Q9RA02_RHOER | Rhodococcus erythropolis | 2 | 0.7496 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 2 | 0.7464 |
| NADPH-dependent oxidoreductase 2-alkenal reductase | Q39172 | AER_ARATH | Arabidopsis thaliana | 2 | 0.7410 |
| prolyl oligopeptidase | Q9X6R4 | Q9X6R4_AERCA | Aeromonas caviae | 3 | 0.7341 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 2 | 0.7298 |
| Genome polyprotein | P26663 | POLG_HCVBK | Hepatitis C virus genotype 1b | 3 | 0.7281 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7257 |
| Phenazine biosynthesis protein A/B | Q396C9 | Q396C9_BURL3 | Burkholderia lata | 2 | 0.7236 |
| Adenylate cyclase type 5 | P30803 | ADCY5_CANLF | Canis lupus familiaris | 3 | 0.7145 |
| Coagulation factor X | P00742 | FA10_HUMAN | Homo sapiens | 2 | 0.7112 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7081 |
| Chloramphenicol acetyltransferase | P62577 | CAT_ECOLX | Escherichia coli | 2 | 0.7043 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7031 |
| NAD-capped RNA hydrolase NudC | P32664 | NUDC_ECOLI | Escherichia coli | 2 | 0.7009 |
| Proton-gated ion channel | Q7NDN8 | GLIC_GLOVI | Gloeobacter violaceus | 2 | 0.7003 |