Standard InChI: InChI=1S/C29H22O9/c1-38-28(37)29(15-4-8-17(31)9-5-15)21-11-19(33)12-22(34)25(21)24(14-2-6-16(30)7-3-14)27(36)20-10-18(32)13-23(35)26(20)29/h2-13,15,24,30,32-35H,1H3/t24-,29+/m1/s1
Standard InChI Key: CJKTXKRGVIXNAS-GIGWZHCTSA-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: No
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: 514.49
Molecular Weight (Monoisotopic): 514.1264
AlogP: 3.31
#Rotatable Bonds: 3
Polar Surface Area: 161.59
Molecular Species: ACID
HBA: 9
HBD: 5
#RO5 Violations: 1
HBA (Lipinski): 9
HBD (Lipinski): 5
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 1.76
CX Basic pKa:
CX LogP: 3.99
CX LogD: 1.58
Aromatic Rings: 3
Heavy Atoms: 38
QED Weighted: 0.33
Np Likeness Score: 1.12
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]
