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Premnaodoroside B
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Iridoid Glycoside
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)[C@H](C3)O)C(=O)OCC(CCCC(CCOC(=O)C2=CO[C@H]([C@H]3[C@@H]2CC[C@]3(C)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C42H66O20/c1-18(9-11-55-36(52)23-16-58-39(29-21(23)8-10-42(29,4)54)62-41-35(51)33(49)31(47)27(14-44)60-41)6-5-7-19(2)15-56-37(53)24-17-57-38(28-20(3)25(45)12-22(24)28)61-40-34(50)32(48)30(46)26(13-43)59-40/h16-22,25-35,38-41,43-51,54H,5-15H2,1-4H3/t18?,19?,20-,21-,22-,25+,26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,38+,39+,40+,41+,42+/m1/s1 |
| InChIKey | JIUZSBAXPZBGBT-WNHNPGIUSA-N |
| Formula | C42H66O20 |
| HBA | 20 |
| HBD | 10 |
| MW | 890.97 |
| Rotatable Bonds | 17 |
| TPSA | 310.28 |
| LogP | -1.57 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 62 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.86 |
| Exact Mass | 890.41 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Premna odorata | Lamiaceae | Plantae | 1037421 |
Showing of synonyms
Premnaodoroside B
Pubchem:
101632069
No compound-protein relationship available.
SMILES: O1CCCCC1OC(C(C23)CCC2)OC=C3C(=O)OCCCCCCCCOC(=O)C4=COC(C(C45)CCC5)OC6CCCCO6
Level: 3
Mol. Weight: 890.97 g/mol
SMILES: O1CCCCC1OC(C(C23)CCC2)OC=C3C(=O)OCCCCCCCCOC(=O)C4=COCC(C45)CCC5
Level: 2
Mol. Weight: 890.97 g/mol
SMILES: C1CCC(C12)COC=C2C(=O)OCCCCCCCCOC(=O)C3=COCC(C34)CCC4
Level: 1
Mol. Weight: 890.97 g/mol
SMILES: C1CCC(C12)C(OC=C2)OC3CCCCO3
Level: 1
Mol. Weight: 890.97 g/mol
SMILES: C1CCC(C12)COC=C2
Level: 0
Mol. Weight: 890.97 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 890.97 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.47
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 581.590
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 76810.91
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.660
- Plasma Protein Binding
- 79.59
- 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
- 3.000
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -1782.720
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.250
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.130
- 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
- -139409670.990
- Rat (Acute)
- 3.660
- Rat (Chronic Oral)
- 4.840
- Fathead Minnow
- 175982.310
- 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
- 15674980.210
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 3.010
- Log(P)
- 1.04
- Log S
- -1.86
- Log(Vapor Pressure)
- -516029.88
- Melting Point
- 193.6
- pKa Acid
- -3680.55
- pKa Basic
- 2.41
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.8025 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7847 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.7384 |
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.7379 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7120 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7094 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 3 | 0.7010 |