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Mannioside D
- Family: Plantae - Araliaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoid Saponin
| Canonical Smiles | C1[C@@H]([C@@]([C@H]2[C@](C1)([C@@]1([C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(CC[C@H]([C@@H]1C)C)C(=O)O[C@H]1C([C@H]([C@@H](C(O1)CO[C@H]1C([C@H]([C@@H](C(O1)CO)O[C@H]1C([C@H]([C@H](C(O1)O)O)O)O)O)O)O)O)O)C)C)C)C)(C)CO)O |
|---|---|
| InChI | InChI=1S/C48H78O19/c1-21-8-15-48(17-16-44(4)23(28(48)22(21)2)9-13-47(7)45(5)12-11-27(51)43(3,20-50)26(45)10-14-46(44,47)6)42(61)67-40-34(57)30(53)29(52)25(64-40)19-62-39-36(59)32(55)37(24(18-49)63-39)65-41-35(58)31(54)33(56)38(60)66-41/h9,21-22,24-41,49-60H,8,10-20H2,1-7H3/t21-,22+,24?,25?,26+,27+,28+,29-,30+,31+,32-,33-,34?,35?,36?,37-,38?,39-,40+,41-,43+,44-,45+,46+,47-,48+/m1/s1 |
| InChIKey | PFCMQIMUZFLREF-LJCNMIBNSA-N |
| Formula | C48H78O19 |
| HBA | 19 |
| HBD | 12 |
| MW | 959.13 |
| Rotatable Bonds | 9 |
| TPSA | 315.21 |
| LogP | -0.68 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 67 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 958.51 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Schefflera mannii | Araliaceae | Plantae | 2043144 |
Showing of synonyms
Mannioside D
No compound-protein relationship available.
SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(O6)CCCC6COC(OC7)CCC7OC8CCCCO8
Level: 3
Mol. Weight: 959.13 g/mol
SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(O6)CCCC6COC7CCCCO7
Level: 2
Mol. Weight: 959.13 g/mol
SMILES: O1CCCCC1COC(OC2)CCC2OC3CCCCO3
Level: 2
Mol. Weight: 959.13 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 959.13 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 959.13 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 959.13 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 959.13 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 959.13 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.54
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 5049.95
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 660839.02
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.8
- Plasma Protein Binding
- 80.31
- 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
- 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
- 1.14
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -15362.48
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.81
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.05
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -1199388741.96
- Rat (Acute)
- 3.69
- Rat (Chronic Oral)
- 4.4
- Fathead Minnow
- 1513979.91
- 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
- 134893496.1
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -60.92
- Log(P)
- 1.28
- Log S
- -3.15
- Log(Vapor Pressure)
- -4441817.24
- Melting Point
- 247.67
- pKa Acid
- -32280.27
- pKa Basic
- -236.89
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.9200 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.8273 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.8123 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.8114 |
| Chitinase | Q54276 | Q54276_SERMA | Serratia marcescens | 3 | 0.7483 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7396 |