| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CASEARVESTRIN A
ID: ALA463339
Max Phase: Preclinical
Molecular Formula: C28H40O8
Molecular Weight: 504.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](O)[C@]23C(=C[C@@H](OC(=O)C(C)C)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
Standard InChI: InChI=1S/C28H40O8/c1-9-16(4)10-11-27(8)17(5)12-23(31)28-21(13-20(14-22(27)28)35-24(32)15(2)3)25(33-18(6)29)36-26(28)34-19(7)30/h9-10,13,15,17,20,22-23,25-26,31H,1,11-12,14H2,2-8H3/b16-10+/t17-,20-,22+,23+,25+,26-,27-,28+/m1/s1
Standard InChI Key: PASSAFHUDJPXAL-JXHLGRMOSA-N
Associated Targets(Human)
KB (17409 Activities)
LX-1 (17 Activities)
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HCT-116 (91556 Activities)
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A2780 (11979 Activities)
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Associated Targets(non-human)
Aspergillus niger (16508 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 504.62 | Molecular Weight (Monoisotopic): 504.2723 | AlogP: 4.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 108.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.24 | Np Likeness Score: 3.52 |
References
| 1. Oberlies NH, Burgess JP, Navarro HA, Pinos RE, Fairchild CR, Peterson RW, Soejarto DD, Farnsworth NR, Kinghorn AD, Wani MC, Wall ME.. (2002) Novel bioactive clerodane diterpenoids from the leaves and twigs of Casearia sylvestris., 65 (2): [PMID:11858737] [10.1021/np010459m] |
Source
Source(1):