ID: ALA4853548

Max Phase: Preclinical

Molecular Formula: C26H32O11

Molecular Weight: 520.53

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: COC(=O)CC1=C(C)[C@H]2C[C@]3(C)C(=O)O[C@@H]4O[C@H](C)[C@]5(O)O[C@@H]([C@H]6O[C@@]16C(C)(C)O)[C@@]2(C)[C@@]51C(=O)O[C@@]413

Standard InChI: InChI=1S/C26H32O11/c1-10-12(8-14(27)32-7)23(20(3,4)30)16(35-23)15-22(6)13(10)9-21(5)17(28)34-19-25(21)24(22,18(29)37-25)26(31,36-15)11(2)33-19/h11,13,15-16,19,30-31H,8-9H2,1-7H3/t11-,13-,15+,16-,19+,21-,22+,23+,24-,25-,26+/m1/s1

Standard InChI Key: ROYAOJYHPGFWBY-RHXTZKATSA-N

Associated Targets(Human)

Dual specificity phosphatase Cdc25B 1099 Activities

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

T-cell protein-tyrosine phosphatase 1317 Activities

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

Protein-tyrosine phosphatase 1C 687 Activities

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

Tyrosine-protein phosphatase non-receptor type 9 97 Activities

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

Protein-tyrosine phosphatase 2C 2297 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

Leukocyte common antigen 2317 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: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 520.53	Molecular Weight (Monoisotopic): 520.1945	AlogP: 0.49	#Rotatable Bonds: 3
Polar Surface Area: 150.35	Molecular Species: NEUTRAL	HBA: 11	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 11	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.41	CX Basic pKa:	CX LogP: 0.99	CX LogD: 0.99
Aromatic Rings: 0	Heavy Atoms: 37	QED Weighted: 0.23	Np Likeness Score: 1.51

References

1. Huang ZH, Liang X, Li CJ, Gu Q, Ma X, Qi SH.. (2021) Talaromynoids A-I, Highly Oxygenated Meroterpenoids from the Marine-Derived Fungus Talaromyces purpureogenus SCSIO 41517 and Their Lipid Accumulation Inhibitory Activities., 84 (10.0): [PMID:34596414] [10.1021/acs.jnatprod.1c00681]