Coniolactone

Names and Identifiers

Canonical SMILES: CC(C)=CCOc1cc(O)c2c3c(c(O)cc(C)c13)OC2=O

Standard InChI: InChI=1S/C17H16O5/c1-8(2)4-5-21-12-7-10(18)14-15-13(12)9(3)6-11(19)16(15)22-17(14)20/h4,6-7,18-19H,5H2,1-3H3

Standard InChI Key: KPNJVOOFZSPOCT-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   27.8726  -10.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8715  -11.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5863  -11.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5845   -9.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2999  -10.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3006  -11.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0160  -11.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7309  -11.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7262  -10.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0103   -9.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7949   -8.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8657   -8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5882  -12.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1581   -9.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4381   -9.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0177  -12.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7329  -12.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4465  -12.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1618  -12.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8754  -12.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1635  -13.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3936   -8.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
 11 12  1  0
 12 10  1  0
  3 13  1  0
  1 14  1  0
  9 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 12 22  2  0
M  END

Alternative Forms

Parent:

ALA4518948
Coniolactone

Associated Targets(non-human)

Mycolicibacterium phlei (631 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: Yes	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 300.31	Molecular Weight (Monoisotopic): 300.0998	AlogP: 3.44	#Rotatable Bonds: 3
Polar Surface Area: 75.99	Molecular Species: NEUTRAL	HBA: 5	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.18	CX Basic pKa: ┄	CX LogP: 4.86	CX LogD: 4.85
Aromatic Rings: 2	Heavy Atoms: 22	QED Weighted: 0.52	Np Likeness Score: 1.60

References

1. Hou XM, Wang CY, Gerwick WH, Shao CL.. (2019) Marine natural products as potential anti-tubercular agents., 165 [PMID:30685527] [10.1016/j.ejmech.2019.01.026]

Source

Source(1):

Scientific Literature