Standard InChI: InChI=1S/C20H18O6/c1-10-7-15-20-12(16(21)25-15)3-2-4-14(20)19(10)8-13(11-5-6-23-9-11)24-18(19)26-17(20)22/h3,5-6,9,13-15,18H,1-2,4,7-8H2/t13-,14+,15+,18+,19+,20+/m1/s1
Standard InChI Key: NRQRCPXXKUAFKC-LUCRAQOWSA-N
Associated Targets(Human)
HL-60 67320 Activities
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Associated Targets(non-human)
P388 20296 Activities
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Staphylococcus aureus 210822 Activities
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Staphylococcus epidermidis 22802 Activities
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Kocuria rhizophila 337 Activities
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Bacillus subtilis 32866 Activities
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Escherichia coli 133304 Activities
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Shigella flexneri 1836 Activities
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Pseudomonas aeruginosa 123386 Activities
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Candida albicans 78123 Activities
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Saccharomyces 57 Activities
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Nannizzia gypsea 2039 Activities
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Trichophyton rubrum 3646 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
Drug Indications
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Properties
Molecular Weight: 354.36
Molecular Weight (Monoisotopic): 354.1103
AlogP: 2.82
#Rotatable Bonds: 1
Polar Surface Area: 74.97
Molecular Species: NEUTRAL
HBA: 6
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 2.54
CX LogD: 2.54
Aromatic Rings: 1
Heavy Atoms: 26
QED Weighted: 0.57
Np Likeness Score: 3.49
References
1.Liu CP, Xu JB, Zhao JX, Xu CH, Dong L, Ding J, Yue JM.. (2014) Diterpenoids from Croton laui and their cytotoxic and antimicrobial activities., 77 (4):[PMID:24735527][10.1021/np500042c]
