Standard InChI: InChI=1S/C28H16O8/c29-15-5-1-13(2-6-15)23-24-20(10-18(32)11-21(24)33)28(14-3-7-16(30)8-4-14)25-19(26(23)34)9-17(31)12-22(25)36-27(28)35/h1-12,30-33H/t28-/m0/s1
Standard InChI Key: BMSUHBLVUHHGGD-NDEPHWFRSA-N
Associated Targets(Human)
SF-268 49410 Activities
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KB 17409 Activities
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HeLa 62764 Activities
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NCI-H460 60772 Activities
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MCF7 126967 Activities
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Molecule Features
Natural Product: Yes
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type:
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 480.43
Molecular Weight (Monoisotopic): 480.0845
AlogP: 3.41
#Rotatable Bonds: 1
Polar Surface Area: 141.36
Molecular Species: NEUTRAL
HBA: 8
HBD: 4
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 4
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.70
CX Basic pKa:
CX LogP: 3.92
CX LogD: 3.72
Aromatic Rings: 3
Heavy Atoms: 36
QED Weighted: 0.24
Np Likeness Score: 1.03
References
1.Chen C, He L.. (2020) Advances in research of spirodienone and its derivatives: Biological activities and synthesis methods., 203 [PMID:32698113][10.1016/j.ejmech.2020.112577]
