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Erythrodiol
- Family: Plantae - Rubiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpenoid
| Canonical Smiles | OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC(CC1)(C)C)C |
|---|---|
| InChI | InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1 |
| InChIKey | PSZDOEIIIJFCFE-OSQDELBUSA-N |
| Formula | C30H50O2 |
| HBA | 2 |
| HBD | 2 |
| MW | 442.73 |
| Rotatable Bonds | 1 |
| TPSA | 40.46 |
| LogP | 7.14 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 442.38 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Echinops galalensis | Asteraceae | Plantae | 32194 |
| 2 | Sarcocephalus pobeguinii | Rubiaceae | Plantae | 170073 |
Showing of synonyms
Erythrodiol
3beta-Erythrodiol
Olean-12-ene-3beta,28-diol
Oleanolic alcohol
UNII-3VWF903FSS
3VWF903FSS
CHEBI:67939
EINECS 208-890-4
ERYTHRODIOL, (+)-
3beta,28-dihydroxy-ole-12-ene
DTXSID401015931
DTXCID801474094
3beta,28-DIHYDROXYOLEAN-12-ENE
Olean-12-ene-3,28-diol, (3beta)-
208-890-4
545-48-2
Olean-12-ene-3,28-diol, (3b)-
3b-Erythrodiol
(3beta)-Olean-12-ene-3,28-diol
(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CHEMBL400074
(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol
Olean-12-ene-3.beta.,28-diol
(3ss)-Olean-12-ene-3,28-diol
(+)-Erythrodiol
3ss-Erythrodiol
(3.beta.)-Olean-12-ene-3,28-diol
MFCD00017294
Olean-12-ene-3,28-diol, (3.beta.)-
Erythrodiol (Standard)
3.BETA.-ERYTHRODIOL
SCHEMBL610723
Erythrodiol, analytical standard
HY-N2419R
HY-N2419
BDBM50218200
AKOS016036259
FE65722
BS-32544
1ST001407
3.BETA.,28-DIHYDROXYOLEAN-12-ENE
CS-0022626
NS00043364
C20945
Q27136414
118204-21-0
- Mfotie Njoya E, Ndemangou B, et al. (2023). In vitro antiproliferative, anti-inflammatory effects and molecular docking studies of natural compounds isolated from Sarcocephalus pobeguinii (Hua ex Pobég).. Frontiers in pharmacology,2023, 14, 1205414. [View] [PubMed]
- Abdallah HM, Ezzat SM, et al. (2013). Protective effect of Echinops galalensis against CCl4-induced injury on the human hepatoma cell line (Huh7). Phytochemistry Letters,2013,6,73-78. [View]
Pubchem:
101761
Cas:
545-48-2
Gnps:
CCMSLIB00010007863
Zinc:
ZINC000003964578
Chebi:
67939
Nmrshiftdb2:
60020316
Metabolights:
MTBLC67939
Chembl:
CHEMBL400074
Bindingdb:
50218200
CPRiL:
83085
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 442.73 g/mol
Protective against ccl4-induced injury on the human hepatoma cell line (huh7)
Absorption
- Caco-2 (logPapp)
- -4.85
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.45
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.71
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.47
- Plasma Protein Binding
- 81.1
- 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
- 12.82
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.26
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.28
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.67
- 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
- Toxic
- T. Pyriformis
- -56.18
- Rat (Acute)
- 2.34
- Rat (Chronic Oral)
- 1.34
- Fathead Minnow
- 3.92
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 409.26
- Hydration Free Energy
- -2.95
- Log(D) at pH=7.4
- 6.63
- Log(P)
- 7.22
- Log S
- -6.67
- Log(Vapor Pressure)
- -8.34
- Melting Point
- 243.65
- pKa Acid
- 12.41
- pKa Basic
- 7.67