ID: ALA4751848
PubChem CID: 162652837
Max Phase: Preclinical
Molecular Formula: C40H46O12
Molecular Weight: 718.80
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C(C)[C@@]12O[C@@]3(/C=C/C=C/C=C/CCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccc(O)c(OC)c1
Standard InChI: InChI=1S/C40H46O12/c1-7-8-9-10-11-12-13-18-37-50-34-30-33-36(21-41,49-33)35(45)38(46)28(19-23(4)31(38)44)40(30,52-37)24(5)32(39(34,51-37)22(2)3)48-29(43)17-15-25-14-16-26(42)27(20-25)47-6/h9-20,24,28,30,32-35,41-42,45-46H,2,7-8,21H2,1,3-6H3/b10-9+,12-11+,17-15+,18-13+/t24-,28-,30+,32-,33+,34-,35-,36+,37-,38-,39+,40+/m1/s1
Standard InChI Key: KLVLIYNTYQQBHI-YKIDUAEVSA-N
Molfile:
RDKit 2D
56 62 0 0 0 0 0 0 0 0999 V2000
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: Unknown | 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: 718.80 | Molecular Weight (Monoisotopic): 718.2989 | AlogP: 3.59 | #Rotatable Bonds: 11 |
| Polar Surface Area: 173.74 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.86 | CX Basic pKa: ┄ | CX LogP: 5.21 | CX LogD: 5.21 |
| Aromatic Rings: 1 | Heavy Atoms: 52 | QED Weighted: 0.09 | Np Likeness Score: 3.17 |
| 1. Otsuki K,Li W,Miura K,Asada Y,Huang L,Chen CH,Lee KH,Koike K. (2020) Isolation, Structural Elucidation, and Anti-HIV Activity of Daphnane Diterpenoids from Daphne odora., 83 (11): [PMID:32997496] [10.1021/acs.jnatprod.0c00540] |
Source(1):