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ID: ALA3794508
Max Phase: Preclinical
Molecular Formula: C32H54O8
Molecular Weight: 566.78
Molecule Type: Small molecule
Associated Items:
ID: ALA3794508
Max Phase: Preclinical
Molecular Formula: C32H54O8
Molecular Weight: 566.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C[C@@]2(C)[C@H]([C@@H](C)[C@H](O)C[C@H]2O)[C@@H](/C=C(\C)C(=O)O)[C@@H]1/C(C)=C/C[C@H](O)C[C@@H](O)C[C@@H](O)[C@H](C)[C@@H](O)C(C)C
Standard InChI: InChI=1S/C32H54O8/c1-16(2)30(38)21(7)25(35)13-23(34)12-22(33)10-9-17(3)28-19(5)15-32(8)27(37)14-26(36)20(6)29(32)24(28)11-18(4)31(39)40/h9,11,15-16,20-30,33-38H,10,12-14H2,1-8H3,(H,39,40)/b17-9+,18-11+/t20-,21-,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+/m0/s1
Standard InChI Key: ZKOFNQJFSBAGJP-GSVKTUBJSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 566.78 | Molecular Weight (Monoisotopic): 566.3819 | AlogP: 3.45 | #Rotatable Bonds: 12 |
Polar Surface Area: 158.68 | Molecular Species: ACID | HBA: 7 | HBD: 7 |
#RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 4.49 | CX Basic pKa: | CX LogP: 1.91 | CX LogD: -0.90 |
Aromatic Rings: 0 | Heavy Atoms: 40 | QED Weighted: 0.14 | Np Likeness Score: 2.15 |
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(1):