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3beta-hydroxyurs-12-en-28-oic acid 3-O-beta-D-glucuronopyranoside 6'-O-methyl ester
- Family: Plantae - Araliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Ursane-Type Triterpene Glycoside
| Canonical Smiles | COC(=O)C1OC(O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O)C)C)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C37H58O9/c1-19-11-16-37(32(42)43)18-17-35(6)21(25(37)20(19)2)9-10-23-34(5)14-13-24(33(3,4)22(34)12-15-36(23,35)7)45-31-28(40)26(38)27(39)29(46-31)30(41)44-8/h9,19-20,22-29,31,38-40H,10-18H2,1-8H3,(H,42,43)/t19-,20+,22+,23-,24+,25+,26?,27?,28?,29?,31?,34+,35-,36-,37+/m1/s1 |
| InChIKey | YPOBUDKLSCZLJL-JCBSFODESA-N |
| Formula | C37H58O9 |
| HBA | 8 |
| HBD | 4 |
| MW | 646.86 |
| Rotatable Bonds | 4 |
| TPSA | 142.75 |
| LogP | 5.09 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 46 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.89 |
| Exact Mass | 646.41 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Schefflera actinophylla | Araliaceae | Plantae | 52501 |
Showing of synonyms
3beta-hydroxyurs-12-en-28-oic acid 3-O-beta-D-glucuronopyranoside 6'-O-methyl ester
Pubchem:
163048034
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 646.86 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 646.86 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 646.86 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.48
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.070
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 24.14
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.410
- Plasma Protein Binding
- 103.42
- 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
- 3.730
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.930
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.310
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.620
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -47017.350
- Rat (Acute)
- 2.600
- Rat (Chronic Oral)
- 3.100
- Fathead Minnow
- 75.350
- 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
- 2019.080
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 4.320
- Log(P)
- 5.21
- Log S
- -4.64
- Log(Vapor Pressure)
- -57.47
- Melting Point
- 246.2
- pKa Acid
- 4.83
- pKa Basic
- 7.31