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(+)-1(10)-aristolen-2-one
ID: ALA2333552
Cas Number: 28398-06-3
PubChem CID: 71717616
Max Phase: Preclinical
Molecular Formula: C15H22O
Molecular Weight: 218.34
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: C[C@@H]1CC(=O)C=C2CC[C@@H]3[C@@H](C3(C)C)[C@]21C
Standard InChI: InChI=1S/C15H22O/c1-9-7-11(16)8-10-5-6-12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3/t9-,12-,13+,15+/m1/s1
Standard InChI Key: OHIBAYUTHVYXER-JWFUOXDNSA-N
Molfile:
RDKit 2D
18 20 0 0 0 0 0 0 0 0999 V2000
35.6738 -9.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9598 -8.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9588 -9.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1164 -7.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1164 -8.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8299 -8.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8299 -6.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.5434 -7.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.5399 -8.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9720 -7.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2572 -6.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3992 -6.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.8308 -9.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.5319 -8.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9684 -8.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2507 -8.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7656 -8.2712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
34.2458 -7.6408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 5 1 0
4 7 1 0
5 6 1 0
6 9 1 0
8 7 2 0
8 9 1 0
8 11 1 0
9 16 1 0
15 10 1 0
10 11 1 0
4 12 2 0
6 13 1 6
9 14 1 6
16 15 1 0
2 16 1 0
15 2 1 0
15 17 1 6
16 18 1 6
M END
Associated Targets(Human)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 218.34 | Molecular Weight (Monoisotopic): 218.1671 | AlogP: 3.59 | #Rotatable Bonds: ┄ |
Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.28 | CX LogD: 3.28 |
Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.61 | Np Likeness Score: 3.06 |
References
1. Cheng ZB, Shao WW, Liu YN, Liao Q, Lin TT, Shen XY, Yin S.. (2013) Extracellular signal-regulated kinases (ERK) inhibitors from Aristolochia yunnanensis., 76 (4): [PMID:23570615] [10.1021/np300887d] |