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Inerminoside B
- Family: Plantae - Verbenaceae
- Kingdom: Plantae
-
Class: Glycoside
- Subclass: Iridoid Glycoside
| Canonical Smiles | OC/C=C(/CC/C=C(/C(=O)OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]1OC=C([C@@H]2[C@@H]1[C@H](C)[C@H](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/h6-7,11,16-17,19-25,28-30,32-37,41H,4-5,8-10,12-13H2,1-3H3,(H,38,39)/b14-7+,15-6+/t16-,17-,19+,20-,21+,22-,23+,24-,25+,28+,29+,30+,31-/m1/s1 |
| InChIKey | RAAZLUVKRWKOPP-IXTFQXLOSA-N |
| Formula | C31H46O16 |
| HBA | 15 |
| HBD | 8 |
| MW | 674.69 |
| Rotatable Bonds | 13 |
| 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 B
Pubchem:
102275330
No compound-protein relationship available.
SMILES: C1CCC(C12)C(OC=C2)OC(OCCC3)C3OC4CCCO4
Level: 2
Mol. Weight: 674.69 g/mol
SMILES: C1CCC(C12)C(OC=C2)OC3CCCCO3
Level: 1
Mol. Weight: 674.69 g/mol
SMILES: O1CCCC1OC2CCCOC2
Level: 1
Mol. Weight: 674.69 g/mol
SMILES: C1CCC(C12)COC=C2
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)
- -6.27
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.16
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 43.25
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.96
- Plasma Protein Binding
- 73.49
- 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
- 3.53
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -4.21
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.19
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.86
- 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
- -80370.54
- Rat (Acute)
- 2.46
- Rat (Chronic Oral)
- 3.84
- Fathead Minnow
- 116.58
- 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
- 3805.03
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -0.81
- Log(P)
- -0.67
- Log S
- -1.87
- Log(Vapor Pressure)
- -133.26
- Melting Point
- 149.84
- pKa Acid
- 2.11
- pKa Basic
- 4.82
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.9177 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.9177 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.8387 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.8387 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.7661 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.7661 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.7363 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.7363 |
| Chorismate mutase AroH | P19080 | AROH_BACSU | Bacillus subtilis | 2 | 0.7362 |
| Chorismate mutase AroH | P19080 | AROH_BACSU | Bacillus subtilis | 2 | 0.7362 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7270 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7270 |
| Carnitine O-acetyltransferase | P47934 | CACP_MOUSE | Mus musculus | 2 | 0.7175 |
| Carnitine O-acetyltransferase | P47934 | CACP_MOUSE | Mus musculus | 2 | 0.7175 |