| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4534999
Max Phase: Preclinical
Molecular Formula: C35H56O7
Molecular Weight: 588.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@@H]3C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]43C)[C@H]12
Standard InChI: InChI=1S/C35H56O7/c1-18-10-16-35(31(39)40)17-11-22-21(26(35)19(18)2)8-9-24-33(22,6)14-12-23-32(4,5)25(13-15-34(23,24)7)42-30-29(38)28(37)27(36)20(3)41-30/h8,18-20,22-30,36-38H,9-17H2,1-7H3,(H,39,40)/t18-,19+,20+,22-,23+,24+,25+,26+,27+,28-,29-,30+,33+,34+,35+/m1/s1
Standard InChI Key: XFRAEPRIBUIICU-UUPGIMFKSA-N
Associated Targets(non-human)
Haemophilus influenzae 8812 Activities
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: 588.83 | Molecular Weight (Monoisotopic): 588.4026 | AlogP: 5.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 116.45 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.72 | CX Basic pKa: | CX LogP: 5.56 | CX LogD: 2.93 |
| Aromatic Rings: 0 | Heavy Atoms: 42 | QED Weighted: 0.25 | Np Likeness Score: 2.90 |
References
| 1. Kezetas Bankeu JJ, Kenou Kagho DU, Fotsing Fongang YS, Kouipou Toghueo RM, Mba'ning BM, Tchouya Feuya GR, Boyom Fekam F, Tchouankeu JC, Ngouela SA, Sewald N, Lenta BN, Ali MS.. (2019) Constituents from Nauclea latifolia with Anti-Haemophilus influenzae Type b Inhibitory Activities., 82 (9): [PMID:31429278] [10.1021/acs.jnatprod.9b00463] |
Source
Source(1):