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Conduritol C
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Alcohol
| Canonical Smiles | O[C@@H]1[C@@H](O)C=C[C@@H]([C@@H]1O)O |
|---|---|
| InChI | InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4-,5-,6+/m0/s1 |
| InChIKey | LRUBQXAKGXQBHA-OMMKOOBNSA-N |
| Formula | C6H10O4 |
| HBA | 4 |
| HBD | 4 |
| MW | 146.14 |
| Rotatable Bonds | 0 |
| TPSA | 80.92 |
| LogP | -2.0 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.67 |
| Exact Mass | 146.06 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Chrysanthemum macrocarpum | Asteraceae | Plantae | 13422 |
Showing of synonyms
Conduritol C
4942-61-4
(1S,2S,3R,4S)-cyclohex-5-ene-1,2,3,4-tetrol
5-Cyclohexene-1,2,3,4-tetrol, (1alpha,2alpha,3alpha,4beta)-
5-Cyclohexene-1,2,3,4-tetrol
Conduritol(c)
AKOS006291533
- Boutaghane N, Voutquenne-Nazabadioko L, et al. (2013). A new triterpenic diester from the aerial parts of Chrysanthemum macrocarpum. Phytochemistry Letters,2013,6,519-525. [View]
CPRiL:
259387
SMILES: C1=CCCCC1
Level: 0
Mol. Weight: 146.14 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.8
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -2.18
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.82
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.51
- Plasma Protein Binding
- 17.54
- 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
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 3.08
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.02
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.65
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.31
- Micronucleos
- Safe
- 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
- -2.6
- Rat (Acute)
- 1.8
- Rat (Chronic Oral)
- 2.69
- Fathead Minnow
- 1.93
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 337.87
- Hydration Free Energy
- -19.35
- Log(D) at pH=7.4
- -1.61
- Log(P)
- -2.5
- Log S
- -0.13
- Log(Vapor Pressure)
- -7.66
- Melting Point
- 162.52
- pKa Acid
- 7.91
- pKa Basic
- -0.68
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.8959 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.8959 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8248 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8248 |
| 4-alpha-glucanotransferase | O87172 | MALQ_THETH | Thermus thermophilus | 3 | 0.8096 |
| 4-alpha-glucanotransferase | O87172 | MALQ_THETH | Thermus thermophilus | 3 | 0.8096 |
| 2-aminohexano-6-lactam racemase | Q7M181 | ACLR_ACHOB | Achromobacter obae | 3 | 0.7861 |
| 2-aminohexano-6-lactam racemase | Q7M181 | ACLR_ACHOB | Achromobacter obae | 3 | 0.7861 |
| Lysosomal acid glucosylceramidase | P04062 | GLCM_HUMAN | Homo sapiens | 3 | 0.7852 |
| Lysosomal acid glucosylceramidase | P04062 | GLCM_HUMAN | Homo sapiens | 3 | 0.7852 |
| Gag-Pol polyprotein | P0C6F2 | POL_HV1LW | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7845 |
| Gag-Pol polyprotein | P0C6F2 | POL_HV1LW | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7845 |
| Glucosidase II subunit alpha | Q9STC1 | Q9STC1_GRALE | Gracilariopsis lemaneiformis | 3 | 0.7457 |
| Glucosidase II subunit alpha | Q9STC1 | Q9STC1_GRALE | Gracilariopsis lemaneiformis | 3 | 0.7457 |
| SKP1-like protein 1A | Q39255 | SKP1A_ARATH | Arabidopsis thaliana | 3 | 0.7252 |
| SKP1-like protein 1A | Q39255 | SKP1A_ARATH | Arabidopsis thaliana | 3 | 0.7252 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.7225 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.7225 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 3 | 0.7128 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 3 | 0.7128 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7123 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7123 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7017 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7017 |