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Compounds
ALA563224

mukulol

ID: ALA563224

PubChem CID: 13255923

Max Phase: Preclinical

Molecular Formula: C20H34O

Molecular Weight: 290.49

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C/C1=C\CC/C(C)=C/[C@@H](O)[C@H](C(C)C)CC/C(C)=C/CC1

Standard InChI: InChI=1S/C20H34O/c1-15(2)19-13-12-17(4)10-6-8-16(3)9-7-11-18(5)14-20(19)21/h9-10,14-15,19-21H,6-8,11-13H2,1-5H3/b16-9-,17-10+,18-14-/t19-,20+/m0/s1

Standard InChI Key: HVZNIISBCURSMR-UMGHLLCCSA-N

Molfile:

     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.2675  -26.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773  -26.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771  -26.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817  -25.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998  -25.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441  -24.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406  -24.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480  -24.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474  -24.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850  -23.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069  -23.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017  -23.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039  -23.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061  -22.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245  -26.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915  -25.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897  -26.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067  -25.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900  -23.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874  -23.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372  -24.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  1  0
 10 12  1  0
 11 13  2  0
 12 14  1  0
 13 14  1  0
  3 15  1  0
  1  2  1  0
  4 16  1  1
  1  3  1  0
 16 17  1  0
  2  4  1  0
 16 18  1  0
  3  5  2  0
 10 19  1  0
  4  6  1  0
 11 20  1  0
  5  7  1  0
  6 21  1  1
M  END

Alternative Forms

Parent:

ALA563224
MUKULOL

Associated Targets(Human)

PLA2G1B Tchem Phospholipase A2 group 1B (720 Activities)

Discover Target: PLA2G1B

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

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

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: 290.49	Molecular Weight (Monoisotopic): 290.2610	AlogP: 5.81	#Rotatable Bonds: 1
Polar Surface Area: 20.23	Molecular Species: NEUTRAL	HBA: 1	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 1	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 5.73	CX LogD: 5.73
Aromatic Rings: ┄	Heavy Atoms: 21	QED Weighted: 0.60	Np Likeness Score: 2.14

References

1. Yu BZ, Kaimal R, Bai S, El Sayed KA, Tatulian SA, Apitz RJ, Jain MK, Deng R, Berg OG.. (2009) Effect of guggulsterone and cembranoids of Commiphora mukul on pancreatic phospholipase A(2): role in hypocholesterolemia., 72 (1): [PMID:19102680] [10.1021/np8004453]

Source

Source(1):

Scientific Literature

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