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Compounds
ALA3594187

Norxanthantolide A

ID: ALA3594187

PubChem CID: 122182498

Max Phase: Preclinical

Molecular Formula: C14H20O4

Molecular Weight: 252.31

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COC(=O)CC1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)[C@H]2C

Standard InChI: InChI=1S/C14H20O4/c1-8-6-12-11(9(2)14(16)18-12)5-4-10(8)7-13(15)17-3/h4,8-9,11-12H,5-7H2,1-3H3/t8-,9-,11+,12-/m0/s1

Standard InChI Key: FIJYMUJSBPMMPJ-XPXLGCRWSA-N

Molfile:

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.3672    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    1.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    1.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    2.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9744    1.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    2.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   -2.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556    1.5498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689   -0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608    0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1640   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919   -1.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637   -0.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7748    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072   -1.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  2  0
  3 13  1  0
  4  5  1  0
  5 14  1  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  2 11  1  1
 14 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 16 18  2  0
 15 19  1  1
 13 20  1  1
M  END

Alternative Forms

Parent:

ALA3594187
---

Associated Targets(non-human)

Coxsackievirus B3 (1096 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: Small molecule	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: 252.31	Molecular Weight (Monoisotopic): 252.1362	AlogP: 2.08	#Rotatable Bonds: 2
Polar Surface Area: 52.60	Molecular Species: NEUTRAL	HBA: 4	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 1.86	CX LogD: 1.86
Aromatic Rings: ┄	Heavy Atoms: 18	QED Weighted: 0.56	Np Likeness Score: 1.97

References

1. Shi YS, Liu YB, Ma SG, Li Y, Qu J, Li L, Yuan SP, Hou Q, Li YH, Jiang JD, Yu SS.. (2015) Bioactive Sesquiterpenes and Lignans from the Fruits of Xanthium sibiricum., 78 (7): [PMID:26110443] [10.1021/np500951s]

Source

Source(1):

Scientific Literature

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