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3-O-[alpha-L-rhamnopyranosyl-(1→4)-beta-D-glucuronopyranosyl] echinocystic acid
- Family: Plantae - Araliaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Oleanane-Type Saponin
| Canonical Smiles | OC1[C@H](O)[C@@H](OC([C@H]1OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)C[C@H]([C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)O)C)C |
|---|---|
| InChI | InChI=1S/C42H66O14/c1-19-26(44)27(45)29(47)34(53-19)55-31-28(46)30(48)35(56-32(31)33(49)50)54-25-12-13-39(6)22(38(25,4)5)11-14-40(7)23(39)10-9-20-21-17-37(2,3)15-16-42(21,36(51)52)24(43)18-41(20,40)8/h9,19,21-32,34-35,43-48H,10-18H2,1-8H3,(H,49,50)(H,51,52)/t19-,21+,22?,23?,24-,25+,26-,27+,28?,29+,30+,31+,32?,34?,35-,39+,40-,41-,42-/m1/s1 |
| InChIKey | RLADGUJQCAQKPZ-JDGKCYJPSA-N |
| Formula | C42H66O14 |
| HBA | 12 |
| HBD | 8 |
| MW | 794.98 |
| Rotatable Bonds | 6 |
| TPSA | 232.9 |
| LogP | 2.97 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 56 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 794.45 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Schefflera arboricola | Araliaceae | Plantae | 46415 |
Showing of synonyms
3-O-[alpha-L-rhamnopyranosyl-(1→4)-beta-D-glucuronopyranosyl] echinocystic acid
Pubchem:
162857356
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7
Level: 2
Mol. Weight: 794.98 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 794.98 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 794.98 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 794.98 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 794.98 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.12
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 10.89
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 2267.02
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.1
- Plasma Protein Binding
- 97.61
- 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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 2.2
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -56.68
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.63
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.81
- 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
- -4114656.64
- Rat (Acute)
- 2.58
- Rat (Chronic Oral)
- 3.64
- Fathead Minnow
- 5199.33
- 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
- 458822.93
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 1.55
- Log(P)
- 3.93
- Log S
- -3.15
- Log(Vapor Pressure)
- -15011.36
- Melting Point
- 262.29
- pKa Acid
- -72.16
- pKa Basic
- 9.01
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7588 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7588 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 3 | 0.7136 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 3 | 0.7136 |