ID: ALA465067
Max Phase: Preclinical
Molecular Formula: C30H46O4
Molecular Weight: 470.69
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Sandorinic acid C
Synonyms from Alternative Forms(1):
Canonical SMILES: CC1(C)C(=O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@]2(C)CC[C@@](C)(C(=O)O)C[C@H]2[C@]1(C)[C@H](O)C3
Standard InChI: InChI=1S/C30H46O4/c1-25(2)20-9-8-18-19(28(20,5)11-10-22(25)31)16-23(32)30(7)21-17-27(4,24(33)34)13-12-26(21,3)14-15-29(18,30)6/h20-21,23,32H,8-17H2,1-7H3,(H,33,34)/t20-,21+,23+,26+,27+,28+,29+,30+/m0/s1
Standard InChI Key: ARUDPAROWGJVLG-FUPYXVGYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
| 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: 470.69 | Molecular Weight (Monoisotopic): 470.3396 | AlogP: 6.56 | #Rotatable Bonds: 1 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.51 | CX Basic pKa: | CX LogP: 5.88 | CX LogD: 3.09 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: 3.18 |
| 1. Tanaka T, Koyano T, Kowithayakorn T, Fujimoto H, Okuyama E, Hayashi M, Komiyama K, Ishibashi M.. (2001) New multiflorane-type triterpenoid acids from Sandoricum indicum., 64 (9): [PMID:11575968] [10.1021/np010196w] |
Source(1):
