| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4435216
Max Phase: Preclinical
Molecular Formula: C35H44O8
Molecular Weight: 592.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)O[C@@H]2[C@@H]3[C@@]4(C=C[C@@]3(C)[C@]3(C4)C(=O)O[C@@H]4[C@H]5C(C)=CC[C@H]5[C@](C)(O)C[C@H](OC(=O)/C(C)=C/C)[C@H]43)[C@](C)(O)CC[C@@H]12
Standard InChI: InChI=1S/C35H44O8/c1-8-17(2)28(36)41-22-15-32(6,39)21-10-9-18(3)23(21)26-24(22)35(30(38)43-26)16-34-14-13-31(35,5)27(34)25-20(11-12-33(34,7)40)19(4)29(37)42-25/h8-9,13-14,20-27,39-40H,4,10-12,15-16H2,1-3,5-7H3/b17-8+/t20-,21+,22-,23-,24+,25-,26+,27-,31+,32+,33+,34-,35-/m0/s1
Standard InChI Key: RDQFFDKSDHMICL-IPWXMZCPSA-N
Associated Targets(Human)
HONE1 cell line 118 Activities
SUNE1 143 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HT-29 80576 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CNE-2 385 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CNE 323 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 592.73 | Molecular Weight (Monoisotopic): 592.3036 | AlogP: 4.35 | #Rotatable Bonds: 2 |
| Polar Surface Area: 119.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 0 | Heavy Atoms: 43 | QED Weighted: 0.21 | Np Likeness Score: 3.47 |
References
| 1. Luo P, Cheng Y, Yin Z, Li C, Xu J, Gu Q.. (2019) Monomeric and Dimeric Cytotoxic Guaianolide-Type Sesquiterpenoids from the Aerial Parts of Chrysanthemum indicum., 82 (2): [PMID:30726671] [10.1021/acs.jnatprod.8b00863] |
Source
Source(1):