Standard InChI: InChI=1S/C23H22O7/c1-24-17-4-11(5-18(25-2)21(17)26-3)23-13-7-16-15(28-10-29-16)6-12(13)20-19-14(8-27-20)22(19,23)9-30-23/h4-7,14,19-20H,8-10H2,1-3H3
Standard InChI Key: ZVPQPDXHSVVABX-UHFFFAOYSA-N
Associated Targets(Human)
Panel (Carcinoma cell lines) 272 Activities
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HOP-62 47048 Activities
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HCT-116 91556 Activities
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SF-539 44845 Activities
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UACC-62 47335 Activities
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OVCAR-3 48710 Activities
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SN12C 47755 Activities
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DU-145 51482 Activities
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MDA-MB-453 1139 Activities
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Molecule Features
Natural Product: No
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: 410.42
Molecular Weight (Monoisotopic): 410.1366
AlogP: 3.03
#Rotatable Bonds: 4
Polar Surface Area: 64.61
Molecular Species: NEUTRAL
HBA: 7
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 1.79
CX LogD: 1.79
Aromatic Rings: 2
Heavy Atoms: 30
QED Weighted: 0.77
Np Likeness Score: 1.29
References
1.LaLonde RT, Ramdayal F, Sarko A, Yanai K, Zhang M.. (2003) Modes of methyleneoxy bridging and their effect on tetrahydronaphthalene lignan cytotoxicity., 46 (7):[PMID:12646028][10.1021/jm020158p]
