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Inerminoside C
- Family: Plantae - Verbenaceae
- Kingdom: Plantae
-
Class: Glycoside
- Subclass: Iridoid Glycoside
| Canonical Smiles | OCCC(CC/C=C(/C(=O)OCC1(O)COC(C1O)OC1C(OC(C(C1O)O)CO)OC1OC=C(C2C1C(=C)C(C2)O)C(=O)O)\C)C |
|---|---|
| InChI | InChI=1S/C31H46O16/c1-14(7-8-32)5-4-6-15(2)27(40)43-12-31(41)13-44-30(25(31)37)46-24-23(36)22(35)20(10-33)45-29(24)47-28-21-16(3)19(34)9-17(21)18(11-42-28)26(38)39/h6,11,14,17,19-25,28-30,32-37,41H,3-5,7-10,12-13H2,1-2H3,(H,38,39)/b15-6+ |
| InChIKey | DXKBUDRBDSPMIW-GIDUJCDVSA-N |
| Formula | C31H46O16 |
| HBA | 15 |
| HBD | 8 |
| MW | 674.69 |
| Rotatable Bonds | 14 |
| TPSA | 251.36 |
| LogP | -1.56 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 47 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.74 |
| Exact Mass | 674.28 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Clerodendrum inerme | Verbenaceae | Plantae | 49994 |
Showing of synonyms
Inerminoside C
160492-62-6
2'-O-(5''-O-(8-Hydroxy-2,6-dimethyl-2-octenoyl)apiofuranosyl)gardoside
2'-O-(5''--O-(8-hydroxy-2,6-dimethyl-2-octenoyl)apiofuranosyl)gardoside
Cyclopenta(c)pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-6-hydroxy-1-((2-O-(5-O-(8-hydroxy-2,6-dimethyl-1-oxo-2-octenyl)-D-apio-beta-D-furanosyl)-beta-D-glucopyranosyl)oxy)-7-methylene-
1-[3-[3,4-dihydroxy-4-[[(E)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Pubchem:
6443521
Cas:
160492-62-6
No compound-protein relationship available.
SMILES: C=C1CCC(C12)C=COC2OC(OCCC3)C3OC4CCCO4
Level: 2
Mol. Weight: 674.69 g/mol
SMILES: C=C1CCC(C12)C=COC2OC3CCCCO3
Level: 1
Mol. Weight: 674.69 g/mol
SMILES: O1CCCC1OC2CCCOC2
Level: 1
Mol. Weight: 674.69 g/mol
SMILES: C=C1CCC(C12)C=COC2
Level: 0
Mol. Weight: 674.69 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 674.69 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 674.69 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.28
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.27
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 42.25
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.98
- Plasma Protein Binding
- -11.9
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 5.38
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.99
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.07
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.0
- 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
- -80364.64
- Rat (Acute)
- 2.55
- Rat (Chronic Oral)
- 4.21
- Fathead Minnow
- 116.26
- 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
- 4171.28
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -0.8
- Log(P)
- -0.6
- Log S
- -1.71
- Log(Vapor Pressure)
- -151.73
- Melting Point
- 134.62
- pKa Acid
- 1.85
- pKa Basic
- 3.07
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 3 | 0.8792 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 3 | 0.8792 |
| Carboxyethyl-arginine beta-lactam-synthase | P0DJQ7 | BLS_STRCL | Streptomyces clavuligerus | 3 | 0.8022 |
| Carboxyethyl-arginine beta-lactam-synthase | P0DJQ7 | BLS_STRCL | Streptomyces clavuligerus | 3 | 0.8022 |
| S-adenosylmethionine decarboxylase proenzyme | P17707 | DCAM_HUMAN | Homo sapiens | 3 | 0.7463 |
| S-adenosylmethionine decarboxylase proenzyme | P17707 | DCAM_HUMAN | Homo sapiens | 3 | 0.7463 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7228 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7228 |
| Branched-chain-amino-acid aminotransferase, mitochondrial | O15382 | BCAT2_HUMAN | Homo sapiens | 3 | 0.7051 |
| Branched-chain-amino-acid aminotransferase, mitochondrial | O15382 | BCAT2_HUMAN | Homo sapiens | 3 | 0.7051 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7012 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7012 |