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ID: ALA3792802
Max Phase: Preclinical
Molecular Formula: C30H50O6
Molecular Weight: 506.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C[C@@]2(C)[C@@H]([C@@H](/C=C(\C)C(=O)O)[C@@H]1/C(C)=C/C[C@H](O)C[C@@H](O)[C@H](C)[C@@H](O)C(C)C)[C@@H](C)CC[C@H]2O
Standard InChI: InChI=1S/C30H50O6/c1-16(2)28(34)21(7)24(32)14-22(31)11-9-17(3)26-20(6)15-30(8)25(33)12-10-18(4)27(30)23(26)13-19(5)29(35)36/h9,13,15-16,18,21-28,31-34H,10-12,14H2,1-8H3,(H,35,36)/b17-9+,19-13+/t18-,21-,22-,23-,24+,25+,26+,27+,28-,30+/m0/s1
Standard InChI Key: IPFPENCNKJXPGE-MLQUKJJWSA-N
Associated Targets(Human)
ACHE Tclin Acetylcholinesterase (18204 Activities)
NCI-H1975 (4994 Activities)
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K562 (73714 Activities)
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MCF7 (126967 Activities)
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Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
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Shewanella oneidensis (35 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 |
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Properties
| Molecular Weight: 506.72 | Molecular Weight (Monoisotopic): 506.3607 | AlogP: 4.72 | #Rotatable Bonds: 10 |
| Polar Surface Area: 118.22 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.59 | CX Basic pKa: | CX LogP: 3.86 | CX LogD: 1.13 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.22 | Np Likeness Score: 2.12 |
References
| 1. Nong XH, Zhang XY, Xu XY, Wang J, Qi SH.. (2016) Nahuoic Acids B-E, Polyhydroxy Polyketides from the Marine-Derived Streptomyces sp. SCSGAA 0027., 79 (1): [PMID:26684286] [10.1021/acs.jnatprod.5b00805] |
Source
Source(1):