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CARNEIC ACID B
ID: ALA498066
Max Phase: Preclinical
Molecular Formula: C21H30O4
Molecular Weight: 346.47
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Carneic acid B
Synonyms from Alternative Forms(1):
Canonical SMILES: CC1=C[C@@H]2[C@@H]([C@@H](/C=C/C=C/C(=O)O)[C@H]1/C(C)=C/CO)[C@H](C)CC[C@H]2O
Standard InChI: InChI=1S/C21H30O4/c1-13-8-9-18(23)17-12-15(3)20(14(2)10-11-22)16(21(13)17)6-4-5-7-19(24)25/h4-7,10,12-13,16-18,20-23H,8-9,11H2,1-3H3,(H,24,25)/b6-4+,7-5+,14-10+/t13-,16+,17+,18-,20+,21-/m1/s1
Standard InChI Key: YGIXVFNOSSPFLR-RYAGCBDWSA-N
Associated Targets(non-human)
Bacillus subtilis 32866 Activities
Yarrowia lipolytica 267 Activities
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Mucor hiemalis 184 Activities
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Penicillium griseofulvum 8 Activities
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Stachybotrys chartarum 30 Activities
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Trichoderma harzianum 66 Activities
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Molecule Features
| Natural Product: No | 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 |
|---|
Properties
| Molecular Weight: 346.47 | Molecular Weight (Monoisotopic): 346.2144 | AlogP: 3.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.76 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.53 | CX Basic pKa: | CX LogP: 2.68 | CX LogD: -0.10 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.41 | Np Likeness Score: 2.87 |
References
| 1. Quang DN, Stadler M, Fournier J, Asakawa Y.. (2006) Carneic acids A and B, chemotaxonomically significant antimicrobial agents from the xylariaceous ascomycete Hypoxylon carneum., 69 (8): [PMID:16933875] [10.1021/np0602057] |
Source
Source(1):