Synonyms(1): Majorenolide Synonyms from Alternative Forms(1):
Canonical SMILES: C=CCCCCCCCCC/C=C1\CC(CO)OC1=O
Standard InChI: InChI=1S/C17H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-16(14-18)20-17(15)19/h2,12,16,18H,1,3-11,13-14H2/b15-12+
Standard InChI Key: XOPQVUWGWFRPQD-NTCAYCPXSA-N
Associated Targets(Human)
A549 127892 Activities
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MCF7 126967 Activities
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HT-29 80576 Activities
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Associated Targets(non-human)
Artemia 698 Activities
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Agrobacterium tumefaciens 620 Activities
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Diabrotica undecimpunctata 38 Activities
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Spodoptera eridania 79 Activities
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Haemonchus contortus 724 Activities
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Calliphoridae 33 Activities
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Tetranychus urticae 2600 Activities
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Culicidae 80 Activities
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Aphis gossypii 526 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: 280.41
Molecular Weight (Monoisotopic): 280.2038
AlogP: 3.92
#Rotatable Bonds: 11
Polar Surface Area: 46.53
Molecular Species: NEUTRAL
HBA: 3
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 3
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 4.73
CX LogD: 4.73
Aromatic Rings: 0
Heavy Atoms: 20
QED Weighted: 0.27
Np Likeness Score: 1.78
References
1.Ma WW, Anderson JE, Chang CJ, Smith DL, McLaughlin JL.. (1989) Majorenolide and majorynolide: a new pair of cytotoxic and pesticidal alkene-alkyne delta-lactones from Persea major., 52 (6):[PMID:2614421][10.1021/np50066a011]
