JATAMANSIN

ID: ALA457257

Max Phase: Preclinical

Molecular Formula: C19H20O5

Molecular Weight: 328.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Synonyms (1): Jatamansin
Synonyms from Alternative Forms(1):

Canonical SMILES: C/C=C(/C)C(=O)O[C@@H]1Cc2c(ccc3ccc(=O)oc23)OC1(C)C

Standard InChI: InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m1/s1

Standard InChI Key: RRHCDWLSHIIIIT-NVWZYQMFSA-N

Associated Targets(Human)

Chromobox protein homolog 1 92434 Activities

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

Tyrosyl-DNA phosphodiesterase 1 345557 Activities

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

TAR DNA-binding protein 43 40113 Activities

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

Solute carrier organic anion transporter family member 1B1 2672 Activities

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

Solute carrier organic anion transporter family member 1B3 2517 Activities

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

Protein-tyrosine phosphatase 1B 8528 Activities

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

Associated Targets(non-human)

Amaranthus hypochondriacus 68 Activities

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

Echinochloa crus-galli 3685 Activities

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

Lemna aequinoctialis 120 Activities

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

Calmodulin 71 Activities

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

Calmodulin 30 Activities

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

Thioredoxin reductase 1, cytoplasmic 45279 Activities

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

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

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

Properties

Molecular Weight: 328.36	Molecular Weight (Monoisotopic): 328.1311	AlogP: 3.38	#Rotatable Bonds: 2
Polar Surface Area: 65.74	Molecular Species: NEUTRAL	HBA: 5	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 5	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa:	CX LogP: 3.95	CX LogD: 3.95
Aromatic Rings: 2	Heavy Atoms: 24	QED Weighted: 0.48	Np Likeness Score: 2.61

References

1. Valencia-Islas N, Abbas H, Bye R, Toscano R, Mata R.. (2002) Phytotoxic compounds from Prionosciadium watsoni., 65 (6): [PMID:12088423] [10.1021/np010448t]
2. PubChem BioAssay data set,
3. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP.. (2013) Structure-based identification of OATP1B1/3 inhibitors., 83 (6): [PMID:23571415] [10.1124/mol.112.084152]
4. Li JL, Gao LX, Meng FW, Tang CL, Zhang RJ, Li JY, Luo C, Li J, Zhao WM.. (2015) PTP1B inhibitors from stems of Angelica keiskei (Ashitaba)., 25 (10): [PMID:25891102] [10.1016/j.bmcl.2015.04.003]