ID: ALA2087613
PubChem CID: 66554197
Max Phase: Preclinical
Molecular Formula: C54H84Na4O18S4
Molecular Weight: 1153.55
Molecule Type: Small molecule
Associated Items:
Synonyms: Manadosterol B | Manadosterol B|CHEMBL2087613
Canonical SMILES: C=C1CC(C)(C)[C@@H](/C=C/[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](OS(=O)(=O)[O-])[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1CC(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C54H88O18S4.4Na/c1-29(36-12-14-39-34-24-46(69-73(57,58)59)43-22-32(55)16-19-53(43,8)41(34)17-20-51(36,39)6)10-11-38-33(30(2)27-50(38,4)5)23-45(56)31(3)37-13-15-40-35-25-47(70-74(60,61)62)44-26-48(71-75(63,64)65)49(72-76(66,67)68)28-54(44,9)42(35)18-21-52(37,40)7;;;;/h10-11,29,31-49,55-56H,2,12-28H2,1,3-9H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/b11-10+;;;;/t29-,31+,32+,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,43-,44-,45?,46+,47+,48+,49+,51-,52-,53-,54-;;;;/m1..../s1
Standard InChI Key: VDLDXYJEDMPPHW-HUKAVQLPSA-J
Molfile:
RDKit 2D
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M CHG 8 1 1 29 -1 69 -1 70 -1 73 -1 88 1 89 1 90 1
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1153.55 | Molecular Weight (Monoisotopic): 1152.4853 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Ushiyama S, Umaoka H, Kato H, Suwa Y, Morioka H, Rotinsulu H, Losung F, Mangindaan RE, de Voogd NJ, Yokosawa H, Tsukamoto S.. (2012) Manadosterols A and B, sulfonated sterol dimers inhibiting the Ubc13-Uev1A interaction, isolated from the marine sponge Lissodendryx fibrosa., 75 (8): [PMID:22873794] [10.1021/np300352u] |
Source(1):