Standard InChI: InChI=1S/C15H24O2/c1-10-6-5-7-11-8-13(16)12(14(2,3)17)9-15(10,11)4/h8,10,12,17H,5-7,9H2,1-4H3/t10-,12+,15+/m0/s1
Standard InChI Key: LMUKBFXUVUGBAF-JVLSTEMRSA-N
Associated Targets(Human)
HBL-100 746 Activities
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HeLa 62764 Activities
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SW1573 1008 Activities
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A549 127892 Activities
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T47D 39041 Activities
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WiDr 1835 Activities
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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
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Properties
Molecular Weight: 236.35
Molecular Weight (Monoisotopic): 236.1776
AlogP: 3.10
#Rotatable Bonds: 1
Polar Surface Area: 37.30
Molecular Species: NEUTRAL
HBA: 2
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 2
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 2.99
CX LogD: 2.99
Aromatic Rings: 0
Heavy Atoms: 17
QED Weighted: 0.76
Np Likeness Score: 2.58
References
1.Castro SJ, García ME, Padrón JM, Navarro-Vázquez A, Gil RR, Nicotra VE.. (2018) Phytochemical Study of Senecio volckmannii Assisted by CASE-3D with Residual Dipolar Couplings and Isotropic 1H/13C NMR Chemical Shifts., 81 (11):[PMID:30359016][10.1021/acs.jnatprod.8b00162]
