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Methyl-12beta-hydroxysandaracopimarate
- Family: Plantae - Cupressaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | COC(=O)[C@]1(C)CCC[C@]2(C1CC=C1[C@@H]2C[C@H]([C@](C1)(C)C=C)OC(=O)C)C |
|---|---|
| InChI | InChI=1S/C23H34O4/c1-7-21(3)14-16-9-10-18-22(4,17(16)13-19(21)27-15(2)24)11-8-12-23(18,5)20(25)26-6/h7,9,17-19H,1,8,10-14H2,2-6H3/t17-,18?,19+,21+,22+,23+/m0/s1 |
| InChIKey | WBAFGFSOTAHUMN-ARCXIGLMSA-N |
| Formula | C23H34O4 |
| HBA | 4 |
| HBD | 0 |
| MW | 374.52 |
| Rotatable Bonds | 3 |
| TPSA | 52.6 |
| LogP | 4.84 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.74 |
| Exact Mass | 374.25 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Tetraclinis articulata | Cupressaceae | Plantae | 13717 |
| 2 | Tetraclinis articulata | Cupressaceae | Plantae | 13717 |
Showing of synonyms
Methyl-12beta-hydroxysandaracopimarate
- Barrero A.F, Quílez del Moral J.F, et al. (2003). Diterpenoids from Tetraclinis articulata that Inhibit Various Human Leukocyte Functions. Journal of natural products, 2003, 66(6), 844-50. [View] [PubMed]
- Barrero AF, Quılez del Moral JF, et al. (2003). Diterpenoids from Tetraclinis articulata that inhibit various human leukocyte functions. Journal of Natural Products,2003,66(6),844-850. [View] [PubMed]
Pubchem:
11025168
No compound-protein relationship available.
SMILES: C1CCCC(C1=2)C3C(CC2)CCCC3
Level: 0
Mol. Weight: 374.52 g/mol
Inhibit various human leukocyte functions
Absorption
- Caco-2 (logPapp)
- -4.49
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.620
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.35
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.150
- Plasma Protein Binding
- 72.96
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 11.180
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.780
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.100
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.920
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -4.640
- Rat (Acute)
- 2.110
- Rat (Chronic Oral)
- 1.940
- Fathead Minnow
- 4.040
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 393.140
- Hydration Free Energy
- -3.980
- Log(D) at pH=7.4
- 4.420
- Log(P)
- 5.92
- Log S
- -5.66
- Log(Vapor Pressure)
- -6.11
- Melting Point
- 103.11
- pKa Acid
- 11.05
- pKa Basic
- 5.75
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7841 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7841 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7364 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7364 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7229 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7229 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7199 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7199 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 3 | 0.7180 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 3 | 0.7180 |