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3-beta,4-beta-15,16-diepoxy-ent-cleroda-13(16),14-dien-19,20-dioic acid
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Ent-Clerodane Diterpenoid
| Canonical Smiles | OC(=O)[C@]1(CCc2ccoc2)[C@H](C)CC[C@@]2([C@@H]1CC[C@H]1[C@]2(C)O1)C(=O)O |
|---|---|
| InChI | InChI=1S/C20H26O6/c1-12-5-9-20(17(23)24)14(3-4-15-18(20,2)26-15)19(12,16(21)22)8-6-13-7-10-25-11-13/h7,10-12,14-15H,3-6,8-9H2,1-2H3,(H,21,22)(H,23,24)/t12-,14-,15+,18+,19-,20-/m1/s1 |
| InChIKey | DIRIBZDPBVOLAZ-QVWIMYEFSA-N |
| Formula | C20H26O6 |
| HBA | 4 |
| HBD | 2 |
| MW | 362.42 |
| Rotatable Bonds | 5 |
| TPSA | 100.27 |
| LogP | 3.35 |
| Number Rings | 4 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.7 |
| Exact Mass | 362.17 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Croton dictyophlebodes | Euphorbiaceae | Plantae | 100370 |
Showing of synonyms
3-beta,4-beta-15,16-diepoxy-ent-cleroda-13(16),14-dien-19,20-dioic acid
NSC816471
NSC-816471
- Munissi JJE, Isyaka SM, et al. (2020). Ent-clerodane and ent-trachylobane diterpenoids from Croton dictyophlebodes. Phytochemistry, 2020, 179, 112487. [View]
Pubchem:
164189126
No compound-protein relationship available.
SMILES: c1occc1CCC2CCCC3C2CCC(O4)C34
Level: 1
Mol. Weight: 362.42 g/mol
SMILES: C12C(O2)CCC3C1CCCC3
Level: 0
Mol. Weight: 362.42 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 362.42 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.36
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.13
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.56
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.31
- Plasma Protein Binding
- 76.55
- 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
- 4.63
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.78
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.18
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.01
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -4.37
- Rat (Acute)
- 2.36
- Rat (Chronic Oral)
- 2.28
- Fathead Minnow
- 3.71
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 366.43
- Hydration Free Energy
- -6.57
- Log(D) at pH=7.4
- -1.94
- Log(P)
- 2.85
- Log S
- -3.91
- Log(Vapor Pressure)
- -10.86
- Melting Point
- 185.61
- pKa Acid
- 4.62
- pKa Basic
- 7.46
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7998 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7956 |
| Polymerase basic protein 2 | P31345 | PB2_I75A3 | Influenza A virus | 3 | 0.7491 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7242 |
| 5-formyltetrahydrofolate cyclo-ligase | P75430 | MTHFS_MYCPN | Mycoplasma pneumoniae | 2 | 0.7240 |
| Aldo-keto reductase family 1 member C1 | Q04828 | AK1C1_HUMAN | Homo sapiens | 2 | 0.7154 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7076 |
| Nuclear receptor subfamily 1 group I member 2 | O75469 | NR1I2_HUMAN | Homo sapiens | 3 | 0.7065 |