ID: ALA1077087
Chembl Id: CHEMBL1077087
PubChem CID: 45380212
Max Phase: Preclinical
Molecular Formula: C15H22O3
Molecular Weight: 250.34
Molecule Type: Small molecule
Associated Items:
Synonyms: 12-hydroxysclerosporin | 12-hydroxy-sclerosporin|12-hydroxysclerosporin|CHEMBL1077087|CHEBI:209051|(4S,4aS,8aR)-4-(1-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid
Canonical SMILES: CC1=C[C@@H]2[C@@H](C(C)CO)CC=C(C(=O)O)[C@@H]2CC1
Standard InChI: InChI=1S/C15H22O3/c1-9-3-4-12-13(15(17)18)6-5-11(10(2)8-16)14(12)7-9/h6-7,10-12,14,16H,3-5,8H2,1-2H3,(H,17,18)/t10?,11-,12+,14-/m1/s1
Standard InChI Key: XBUHBZLIZBPSET-GPWHNMLOSA-N
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| 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 |
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| Molecular Weight: 250.34 | Molecular Weight (Monoisotopic): 250.1569 | AlogP: 2.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.65 | CX Basic pKa: | CX LogP: 2.28 | CX LogD: -0.40 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: 3.03 |
| 1. Almeida C, Eguereva E, Kehraus S, Siering C, König GM.. (2010) Hydroxylated sclerosporin derivatives from the marine-derived fungus Cadophora malorum., 73 (3): [PMID:20052971] [10.1021/np900608d] |
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