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Blumenol C glucoside
- Family: Plantae - Podocarpaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Monoterpene Glycoside
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@@H](CC[C@H]2C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13+,14-,15-,16+,17-,18-/m1/s1 |
| InChIKey | NYLNHNDMNOPWAZ-ZLEFDVGRSA-N |
| Formula | C19H32O7 |
| HBA | 7 |
| HBD | 4 |
| MW | 372.46 |
| Rotatable Bonds | 6 |
| TPSA | 116.45 |
| LogP | 0.53 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.84 |
| Exact Mass | 372.21 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Podocarpus gracilior | Podocarpaceae | Plantae | 165205 |
Showing of synonyms
Blumenol C glucoside
Byzantionoside B
(+)-Byzantionoside B
UNII-6C3V404S0G
Blumenol C beta-D-glucopyranoside
6C3V404S0G
(4R)-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
189109-45-3
BLUMENOL C .BETA.-D-GLUCOPYRANOSIDE
(6R,9R)-9-Hydroxymegastigman-4-en-3-one 9-o-beta-D-glucopyranoside
2-Cyclohexen-1-one, 4-((3R)-3-(beta-D-glucopyranosyloxy)butyl)-3,5,5-trimethyl-, (4R)-
(6R,9R)-9-HYDROXYMEGASTIGMAN-4-EN-3-ONE 9-O-.BETA.-D-GLUCOPYRANOSIDE
2-CYCLOHEXEN-1-ONE, 4-((3R)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)BUTYL)-3,5,5-TRIMETHYL-, (4R)-
(4R)-3,5,5-trimethyl-4-((3R)-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutyl)cyclohex-2-en-1-one
3,5,5-trimethyl-4-(3-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutyl)cyclohex-2-en-1-one
3,5,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
135820-80-3
BlumenolCGlucoside
9-epi-Blumenol C glucoside
CHEMBL3310871
CHEBI:168256
GLXC-19241
HY-N2945
9-epi-Blumenol C -D-glucopyranoside
AKOS027301285
MB44348
FS-10519
Blumenol C -D-glucopyranoside
Q27264471
- Faiella L, Temraz A, et al. (2012). Terpenoids from the leaves of Podocarpus gracilior. Phytochemistry Letters,2012,5(2),297-300. [View]
Pubchem:
14135395
Cas:
189109-45-3
Zinc:
ZINC000031155678
Chebi:
168256
Nmrshiftdb2:
60071362
Chembl:
CHEMBL3310871
CPRiL:
173366
SMILES: O=C1C=CC(CC1)CCCOC2CCCCO2
Level: 1
Mol. Weight: 372.46 g/mol
SMILES: O=C1C=CCCC1
Level: 0
Mol. Weight: 372.46 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 372.46 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.97
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.760
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.75
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.710
- Plasma Protein Binding
- 67.27
- 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
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 2.620
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.270
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.890
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.550
- 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
- -5.590
- Rat (Acute)
- 2.230
- Rat (Chronic Oral)
- 2.860
- Fathead Minnow
- 3.220
- 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
- 439.170
- Hydration Free Energy
- -16.130
- Log(D) at pH=7.4
- 1.240
- Log(P)
- 0.1
- Log S
- -2.14
- Log(Vapor Pressure)
- -10.88
- Melting Point
- 138.59
- pKa Acid
- 7.25
- pKa Basic
- 6.32
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.8617 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.8617 |
| Probable NDP-rhamnosyltransferase | Q9ALM8 | Q9ALM8_SACSN | Saccharopolyspora spinosa | 3 | 0.8232 |
| Probable NDP-rhamnosyltransferase | Q9ALM8 | Q9ALM8_SACSN | Saccharopolyspora spinosa | 3 | 0.8232 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7939 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7939 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7875 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7875 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7711 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7711 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 2 | 0.7378 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 2 | 0.7378 |
| Gag-Pol polyprotein | P0C6F2 | POL_HV1LW | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7371 |
| Gag-Pol polyprotein | P0C6F2 | POL_HV1LW | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7371 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 3 | 0.7367 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 3 | 0.7367 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.7129 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.7129 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 3 | 0.7040 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 3 | 0.7040 |