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Elaeodendroside B
- Family: Plantae - Celastraceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Steroid Lactone
| Canonical Smiles | CO[C@H]1CCO[C@@H]2[C@@]1(O)O[C@@H]1C[C@@]3(C)C(=C[C@H]1O2)CC[C@@H]1[C@@H]3CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C |
|---|---|
| InChI | InChI=1S/C29H40O8/c1-26-14-22-21(36-25-29(32,37-22)23(33-3)8-11-34-25)13-17(26)4-5-20-19(26)6-9-27(2)18(7-10-28(20,27)31)16-12-24(30)35-15-16/h12-13,18-23,25,31-32H,4-11,14-15H2,1-3H3/t18-,19+,20-,21-,22-,23+,25+,26+,27-,28+,29+/m1/s1 |
| InChIKey | GKRZHFATSIESKX-VXCHEOLLSA-N |
| Formula | C29H40O8 |
| HBA | 8 |
| HBD | 2 |
| MW | 516.63 |
| Rotatable Bonds | 2 |
| TPSA | 103.68 |
| LogP | 3.01 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.83 |
| Exact Mass | 516.27 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salacia staudtiana | Celastraceae | Plantae | 662028 |
| 2 | Salacia staudtiana | Celastraceae | Plantae | 662028 |
Showing of synonyms
Elaeodendroside B
CHEBI:65825
4-[(1R,3aS,3bR,6aR,7aS,11S,11aS,12aR,13aR,13bS,15aR)-3a,11a-dihydroxy-11-methoxy-13a,15a-dimethyl-2,3,3a,3b,4,5,6a,9,10,11,11a,12a,13,13a,13b,14,15,15a-octadecahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-1-yl]furan-2(5H)-one
3-[(3R,5S,9S,10S,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-19-yl]-2H-furan-5-one
3-((3R,5S,9S,10S,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo(12.11.0.03,12.05,10.015,23.018,22)pentacos-1-en-19-yl)-2H-furan-5-one
4-((1R,3aS,3bR,6aR,7aS,11S,11aS,12aR,13aR,13bS,15aR)-3a,11a-dihydroxy-11-methoxy-13a,15a-dimethyl-2,3,3a,3b,4,5,6a,9,10,11,11a,12a,13,13a,13b,14,15,15a-octadecahydro-1H,7aH-cyclopenta(7,8)phenanthro(2,3-b)pyrano(3,2-e)(1,4)dioxin-1-yl)furan-2(5H)-one
73345-20-7
CHEMBL388773
Q27134317
- Kamtcha DW, Tene M, et al. (2018). Cardenolides and dihydro-β-agarofuran sesquiterpenes from the seeds of Salacia staudtiana.. Fitoterapia,2018, 131, 174-181. [View] [PubMed]
- Kamtcha DW, Tene M, et al. (2018). Cardenolides from the stem bark of Salacia staudtiana.. Fitoterapia,2018, 127, 402-409. [View] [PubMed]
Pubchem:
15454172
Cas:
73345-20-7
Zinc:
ZINC000044069950
Chebi:
65825
Nmrshiftdb2:
70072771
Metabolights:
MTBLC65825
Chembl:
CHEMBL388773
No compound-protein relationship available.
SMILES: C1OC(=O)C=C1C2CCC(C23)C4C(CC3)C5C(CC4)=CC6C(C5)OC7C(O6)OCCC7
Level: 1
Mol. Weight: 516.63 g/mol
SMILES: C1CCC(C12)CCC3C2CCC=4C3CC5C(C4)OC6C(O5)CCCO6
Level: 0
Mol. Weight: 516.63 g/mol
SMILES: O=C1C=CCO1
Level: 0
Mol. Weight: 516.63 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.16
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.840
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -0.96
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.970
- Plasma Protein Binding
- 62.82
- 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
- 6.290
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.770
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -2.450
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.460
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Safe
- NR-ER
- Toxic
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -1997.080
- Rat (Acute)
- 4.000
- Rat (Chronic Oral)
- 1.710
- Fathead Minnow
- 7.760
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 456.550
- Hydration Free Energy
- -2.910
- Log(D) at pH=7.4
- 3.200
- Log(P)
- 2.31
- Log S
- -4.83
- Log(Vapor Pressure)
- -9.68
- Melting Point
- 250.23
- pKa Acid
- 7.98
- pKa Basic
- 5.62