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13,17-dihydroxy-labda-8,14-diene-17-O-xylopyranoside
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Labdane Diterpenoid
| Canonical Smiles | C=C[C@H](CCC1=C(CC[C@@H]2[C@@]1(C)CCCC2(C)C)[C@H](C[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O |
|---|---|
| InChI | InChI=1S/C25H42O6/c1-5-15(26)7-9-17-16(8-10-21-24(2,3)11-6-12-25(17,21)4)18(27)13-20-23(30)22(29)19(28)14-31-20/h5,15,18-23,26-30H,1,6-14H2,2-4H3/t15-,18+,19-,20-,21+,22+,23+,25+/m1/s1 |
| InChIKey | TWQBABKCWXWCQW-LBZPYXEFSA-N |
| Formula | C25H42O6 |
| HBA | 6 |
| HBD | 5 |
| MW | 438.61 |
| Rotatable Bonds | 7 |
| TPSA | 110.38 |
| LogP | 2.47 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.84 |
| Exact Mass | 438.3 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Conyza steudellii | Asteraceae | Plantae | 41552 |
Showing of synonyms
13,17-dihydroxy-labda-8,14-diene-17-O-xylopyranoside
No compound-protein relationship available.
SMILES: O1CCCCC1CCC(=C2)CCC(C23)CCCC3
Level: 1
Mol. Weight: 438.61 g/mol
SMILES: C1=CCCC(C12)CCCC2
Level: 0
Mol. Weight: 438.61 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 438.61 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.02
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.14
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -2.0
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.96
- Plasma Protein Binding
- 73.94
- 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
- 4.8
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.57
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.85
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.4
- 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
- -34.93
- Rat (Acute)
- 4.31
- Rat (Chronic Oral)
- 3.18
- Fathead Minnow
- 3.86
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 463.29
- Hydration Free Energy
- -6.25
- Log(D) at pH=7.4
- 2.54
- Log(P)
- 1.77
- Log S
- -3.03
- Log(Vapor Pressure)
- -11.28
- Melting Point
- 143.28
- pKa Acid
- 6.63
- pKa Basic
- 6.16
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7913 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7913 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7624 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7624 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.7450 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.7450 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.7335 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.7335 |
| Small heat shock protein StHsp14.0 | Q970D9 | Q970D9_SULTO | Sulfurisphaera tokodaii | 3 | 0.7085 |
| Small heat shock protein StHsp14.0 | Q970D9 | Q970D9_SULTO | Sulfurisphaera tokodaii | 3 | 0.7085 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7050 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7050 |