ID: ALA510119
PubChem CID: 44559346
Max Phase: Preclinical
Molecular Formula: C20H32O6
Molecular Weight: 368.47
Molecule Type: Small molecule
Associated Items:
Synonyms: Kalmitoxin II | Kalmitoxin II|CHEMBL510119|NS00093900
Canonical SMILES: C=C1[C@@H]2CC[C@@H]3[C@@H](O)[C@]2(C[C@@]3(C)O)[C@H](O)[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C
Standard InChI: InChI=1S/C20H32O6/c1-9-10-5-6-11-14(22)19(10,8-18(11,4)25)15(23)16(24)20(26)12(9)7-13(21)17(20,2)3/h10-16,21-26H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+,15+,16+,18+,19+,20-/m0/s1
Standard InChI Key: SGKHELIEPNTHJY-IKLZBGOVSA-N
Molfile:
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
5.9326 -12.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5039 -13.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3304 -13.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9935 -13.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1885 -12.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4840 -11.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8483 -12.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1666 -13.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6769 -12.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8530 -13.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6300 -13.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2394 -12.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0633 -12.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2822 -11.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0623 -14.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4486 -13.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8396 -14.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2454 -13.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3674 -13.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1599 -14.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1856 -11.5770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6769 -11.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9529 -12.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9450 -11.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1062 -14.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4422 -14.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0464 -12.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5767 -13.9179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1406 -14.6017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 4 1 0
9 10 1 0
9 14 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
10 15 1 1
12 16 1 0
15 16 1 0
11 17 1 1
16 18 1 1
8 19 1 0
8 20 1 0
5 21 1 6
9 22 1 1
12 23 1 6
1 24 2 0
5 1 1 0
3 25 1 6
1 9 1 0
4 2 1 0
10 3 1 0
2 3 1 0
7 27 1 1
16 26 1 0
4 28 1 1
2 29 1 1
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 368.47 | Molecular Weight (Monoisotopic): 368.2199 | AlogP: -0.06 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 121.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.67 | CX Basic pKa: ┄ | CX LogP: -1.21 | CX LogD: -1.21 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.33 | Np Likeness Score: 2.94 |
| 1. El-Naggar SF, Doskotch RW, ODell TM, Girard L. (1980) Antifeedant Diterpenes For the Gypsy Moth Larvae From Kalmia latifolia: Isolation and Characterization of Ten Grayanoids, 43 (5): [10.1021/np50011a016] |
Source(1):