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Glutinol
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Pentacyclic Triterpene
| Canonical Smiles | CC1(CCC2(CCC3(C4CC=C5C(C4(CCC3(C2C1)C)C)CCC(C5(C)C)O)C)C)C |
|---|---|
| InChI | InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3 |
| InChIKey | HFSACQSILLSUII-UHFFFAOYSA-N |
| Formula | C30H50O |
| HBA | 1 |
| HBD | 1 |
| MW | 426.73 |
| Rotatable Bonds | 0 |
| TPSA | 20.23 |
| LogP | 8.17 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 426.39 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Euphorbia grandicornis | Euphorbiaceae | Plantae | 334676 |
Showing of synonyms
Glutinol
545-24-4
Epi-Alnusenol
Glut-5-en-3beta-ol
D:B-Friedoolean-5-en-3beta-ol
3beta-hydroxy-5-glutinene
Glutin-5-en-3beta-ol
3beta-hydroxyglutin-5-ene
CHEBI:63462
3beta-hydroxy-D:B-friedoolean-5-ene
(3S,6aS,6bR,8aR,12aR,12bS,14aR,14bS)-4,4,6b,8a,11,11,12b,14a-octamethyl-1,2,3,4,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol
DTXSID60202902
(3S,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
Glutin-5-en-3b-ol
3b-Hydroxyglutin-5-ene
Glutin-5-en-3I2-ol
DTXCID50125393
3b-Hydroxy-d:b-friedoolean-5-ene
5-Glutinen-3-ol
CHEMBL452242
Glut-5-en-3-ol
Glutina-5-ene-3beta-ol
SCHEMBL3132609
BDBM50242217
AKOS032948410
FG42642
FS-10002
CS-0023109
C20188
Q27132635
D:B-Friedoolean-5-en-3-ol, (3)-
D:B-Friedoolean-5-en-3-ol
Glutin-5-en-3-ol
- Kemboi D, Langat MK, et al. (2021). In vitro cytotoxic effects of chemical constituents of Euphorbia grandicornis Blanc against breast cancer cells. Scientific African, 2021, 14, e01002. [View]
Pubchem:
9932254
Cas:
545-24-4
Zinc:
ZINC000040980852
Chebi:
63462
Nmrshiftdb2:
60025734
Chembl:
CHEMBL452242
Comptox:
DTXSID60202902
Bindingdb:
50242217
No compound-protein relationship available.
SMILES: C1CCCC(C1=2)C3C(CC2)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 426.73 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.79
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.41
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.49
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.58
- Plasma Protein Binding
- 28.49
- 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
- 11.66
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.83
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.67
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.09
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- 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
- -26.78
- Rat (Acute)
- 2.22
- Rat (Chronic Oral)
- 1.21
- Fathead Minnow
- 4.66
- 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
- 384.94
- Hydration Free Energy
- -3.81
- Log(D) at pH=7.4
- 7.35
- Log(P)
- 8.56
- Log S
- -7.33
- Log(Vapor Pressure)
- -7.0
- Melting Point
- 264.52
- pKa Acid
- 13.48
- pKa Basic
- 7.91
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7907 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7848 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7451 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7365 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7256 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7190 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7116 |