Select a section from the left sidebar
Inerminoside A1
- Family: Plantae - Verbenaceae
- Kingdom: Plantae
-
Class: Glycoside
- Subclass: Iridoid Glycoside
| Canonical Smiles | OCC1OC(OC2OC=C(C3C2C(C)(O)CC3)C(=O)O)C(C(C1O)O)OC1OCC(C1O)(O)CO |
|---|---|
| InChI | InChI=1S/C21H32O14/c1-20(29)3-2-8-9(16(27)28)5-31-17(11(8)20)35-18-14(13(25)12(24)10(4-22)33-18)34-19-15(26)21(30,6-23)7-32-19/h5,8,10-15,17-19,22-26,29-30H,2-4,6-7H2,1H3,(H,27,28) |
| InChIKey | AMVJBPWDFCUNOH-UHFFFAOYSA-N |
| Formula | C21H32O14 |
| HBA | 13 |
| HBD | 8 |
| MW | 508.47 |
| Rotatable Bonds | 7 |
| TPSA | 225.06 |
| LogP | -3.63 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.86 |
| Exact Mass | 508.18 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Clerodendrum inerme | Verbenaceae | Plantae | 49994 |
Showing of synonyms
Inerminoside A1
155656-95-4
2'-O-(beta-D-Apiofuranosyl)mussaenosidic acid
Cyclopenta(c)pyran-4-carboxylic acid, 1-((2-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy)-1,4a,5,6,7,7a-hexahydro-7-hydroxy-7-methyl-, (1S-(1alpha,4aalpha,7alpha,7aalpha))-
1-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
DTXSID60935263
1-({2-O-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranosyl}oxy)-7-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
Pubchem:
190813
Cas:
155656-95-4
No compound-protein relationship available.
SMILES: C1CCC(C12)C(OC=C2)OC(OCCC3)C3OC4CCCO4
Level: 2
Mol. Weight: 508.47 g/mol
SMILES: C1CCC(C12)C(OC=C2)OC3CCCCO3
Level: 1
Mol. Weight: 508.47 g/mol
SMILES: O1CCCC1OC2CCCOC2
Level: 1
Mol. Weight: 508.47 g/mol
SMILES: C1CCC(C12)COC=C2
Level: 0
Mol. Weight: 508.47 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 508.47 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 508.47 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.36
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.62
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.16
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.75
- Plasma Protein Binding
- -4.79
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 4.37
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.03
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.26
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.8
- 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
- -288.23
- Rat (Acute)
- 2.12
- Rat (Chronic Oral)
- 3.95
- Fathead Minnow
- 3.18
- 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
- 473.47
- Hydration Free Energy
- -3.17
- Log(D) at pH=7.4
- -2.38
- Log(P)
- -2.43
- Log S
- -1.15
- Log(Vapor Pressure)
- -15.83
- Melting Point
- 147.49
- pKa Acid
- 1.96
- pKa Basic
- 4.92
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.8511 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.8511 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.8489 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.8489 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.8212 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.8212 |
| S-adenosylmethionine decarboxylase proenzyme | P17707 | DCAM_HUMAN | Homo sapiens | 3 | 0.8016 |
| S-adenosylmethionine decarboxylase proenzyme | P17707 | DCAM_HUMAN | Homo sapiens | 3 | 0.8016 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 3 | 0.7654 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 3 | 0.7654 |
| Branched-chain-amino-acid aminotransferase, mitochondrial | O15382 | BCAT2_HUMAN | Homo sapiens | 3 | 0.7108 |
| Branched-chain-amino-acid aminotransferase, mitochondrial | O15382 | BCAT2_HUMAN | Homo sapiens | 3 | 0.7108 |