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Adianthifolioside GS1
- Family: Plantae - Mimosaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Pentacyclic Triterpenoid
| Canonical Smiles | OC1C(OC(C(C1O)O)COC1OCC(C(C1O)O)O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1(C2CC(C)(C)CC1)C(=O)O)C)C |
|---|---|
| InChI | InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)53-34-32(47)30(45)29(44)24(52-34)20-51-33-31(46)28(43)23(42)19-50-33/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/t22?,23?,24?,25?,26?,27-,28?,29?,30?,31?,32?,33?,34?,38-,39+,40+,41-/m0/s1 |
| InChIKey | DKJIRUAALANXTA-WBINPVEXSA-N |
| Formula | C41H66O12 |
| HBA | 11 |
| HBD | 7 |
| MW | 750.97 |
| Rotatable Bonds | 6 |
| TPSA | 195.6 |
| LogP | 3.52 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 53 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 750.46 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Albizia adianthifolia | Mimosaceae | Plantae | 992633 |
Showing of synonyms
Adianthifolioside GS1
No compound-protein relationship available.
SMILES: O1CCCCC1OCC2CCCC(O2)OC(CC3)CC(CC4)C3C(CC5)C4C(C=56)CCC7C6CCCC7
Level: 2
Mol. Weight: 750.97 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 750.97 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 750.97 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 750.97 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 750.97 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.03
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -0.21
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 735.3
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.04
- Plasma Protein Binding
- 68.47
- 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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 2.26
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -17.45
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.39
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.75
- 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
- -1335540.88
- Rat (Acute)
- 2.99
- Rat (Chronic Oral)
- 3.91
- Fathead Minnow
- 1692.96
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 147186.69
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 3.1
- Log(P)
- 4.1
- Log S
- -3.43
- Log(Vapor Pressure)
- -4777.95
- Melting Point
- 247.87
- pKa Acid
- -6.11
- pKa Basic
- 8.12