8-DEMETHYLSIDEROXYLIN

ID: ALA1819401

Max Phase: Preclinical

Molecular Formula: C17H14O5

Molecular Weight: 298.29

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Synonyms (1): 8-Desmethyl-Sideroxylin
Synonyms from Alternative Forms(1):

Canonical SMILES: COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1C

Standard InChI: InChI=1S/C17H14O5/c1-9-13(21-2)8-15-16(17(9)20)12(19)7-14(22-15)10-3-5-11(18)6-4-10/h3-8,18,20H,1-2H3

Standard InChI Key: VQCXCCMCKDSXMQ-UHFFFAOYSA-N

Associated Targets(non-human)

Quinolone resistance protein norA 2171 Activities

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

Staphylococcus aureus 210822 Activities

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

Spodoptera exigua 540 Activities

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

Heliothis virescens 272 Activities

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

Locusta migratoria 14 Activities

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

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

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

Properties

Molecular Weight: 298.29	Molecular Weight (Monoisotopic): 298.0841	AlogP: 3.19	#Rotatable Bonds: 2
Polar Surface Area: 79.90	Molecular Species: NEUTRAL	HBA: 5	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.71	CX Basic pKa:	CX LogP: 3.37	CX LogD: 3.19
Aromatic Rings: 3	Heavy Atoms: 22	QED Weighted: 0.76	Np Likeness Score: 1.26

References

1. Junio HA, Sy-Cordero AA, Ettefagh KA, Burns JT, Micko KT, Graf TN, Richter SJ, Cannon RE, Oberlies NH, Cech NB.. (2011) Synergy-directed fractionation of botanical medicines: a case study with goldenseal (Hydrastis canadensis)., 74 (7): [PMID:21661731] [10.1021/np200336g]
2. Sarker SD, Bartholomew B, Nash RJ, Simmonds MS. (2001) Sideroxylin and 8-demethylsideroxylin from Eucalyptus saligna (Myrtaceae), 29 (7): [10.1016/S0305-1978(00)00108-3]