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ID: ALA464176
Max Phase: Preclinical
Molecular Formula: C20H36O2
Molecular Weight: 308.51
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): 13-Epi-Sclareol | 13-Epi-Scloreol
Synonyms from Alternative Forms(2):
Canonical SMILES: C=C[C@@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
Standard InChI: InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18+,19-,20+/m0/s1
Standard InChI Key: XVULBTBTFGYVRC-GRLGQGAKSA-N
Associated Targets(Human)
A549 127892 Activities
SK-OV-3 52876 Activities
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SK-MEL-2 46422 Activities
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XF498 12972 Activities
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HCT-15 51914 Activities
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LoVo 4724 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Cytochrome P450 3A4 53859 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Alpha-synuclein 10960 Activities
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TAR DNA-binding protein 43 40113 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Cruzipain 33337 Activities
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Plasmodium falciparum 966862 Activities
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Staphylococcus aureus 210822 Activities
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Staphylococcus epidermidis 22802 Activities
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Staphylococcus saprophyticus 562 Activities
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Staphylococcus capitis 242 Activities
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Staphylococcus warneri 476 Activities
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Staphylococcus simulans 400 Activities
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Staphylococcus lugdunensis 349 Activities
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Staphylococcus haemolyticus 1695 Activities
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Staphylococcus hominis 482 Activities
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Enterococcus faecalis 29875 Activities
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Enterococcus faecium 13803 Activities
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Enterococcus avium 81 Activities
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Enterococcus casseliflavus 94 Activities
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Enterococcus durans 113 Activities
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Enterococcus gallinarum 172 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 308.51 | Molecular Weight (Monoisotopic): 308.2715 | AlogP: 4.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: 3.07 |
References
| 1. Lee SO, Choi SZ, Choi SU, Lee KC, Chin YW, Kim J, Kim YC, Lee KR.. (2005) Labdane diterpenes from Aster spathulifolius and their cytotoxic effects on human cancer cell lines., 68 (10): [PMID:16252909] [10.1021/np058044e] |
| 2. Yang XW, Feng L, Li SM, Liu XH, Li YL, Wu L, Shen YH, Tian JM, Zhang X, Liu XR, Wang N, Liu Y, Zhang WD.. (2010) Isolation, structure, and bioactivities of abiesadines A-Y, 25 new diterpenes from Abies georgei Orr., 18 (2): [PMID:20022253] [10.1016/j.bmc.2009.11.055] |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
| 5. PubChem BioAssay data set, |
| 6. Bisio A, Schito AM, Pedrelli F, Danton O, Reinhardt JK, Poli G, Tuccinardi T, Bürgi T, De Riccardis F, Giacomini M, Calzia D, Panfoli I, Schito GC, Hamburger M, De Tommasi N.. (2020) Antibacterial and ATP Synthesis Modulating Compounds from Salvia tingitana., 83 (4): [PMID:32182064] [10.1021/acs.jnatprod.9b01024] |
Source
Source(2):