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Auxarthrol C ID: ALA3335037
PubChem CID: 118714199
Max Phase: Preclinical
Molecular Formula: C16H16O9
Molecular Weight: 352.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(O)c2c(c1)C(=O)[C@@]13O[C@]1(C2=O)[C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]3O
Standard InChI: InChI=1S/C16H16O9/c1-14(23)11(20)12(21)15-10(19)8-6(3-5(24-2)4-7(8)17)9(18)16(15,25-15)13(14)22/h3-4,11-13,17,20-23H,1-2H3/t11-,12-,13+,14-,15-,16+/m1/s1
Standard InChI Key: IGQRNPSFVHAGKN-AQGHMYMLSA-N
Molfile:
RDKit 2D
25 28 0 0 0 0 0 0 0 0999 V2000
3.7611 -2.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7600 -3.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4708 -3.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4690 -1.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1804 -2.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1838 -3.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8991 -3.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8922 -1.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3287 -3.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0476 -3.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0466 -2.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3265 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6110 -2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6131 -3.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3284 -2.6138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8893 -0.9650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9012 -4.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3232 -0.9603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3286 -4.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7581 -3.4377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4490 -1.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8634 -2.1961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0504 -1.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0502 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4694 -4.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
5 8 1 0
6 7 1 0
7 14 1 0
13 8 1 0
13 12 1 0
14 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
14 13 1 0
14 15 1 1
13 15 1 1
8 16 2 0
7 17 2 0
12 18 1 1
9 19 1 1
10 20 1 6
11 21 1 1
11 22 1 0
1 23 1 0
23 24 1 0
3 25 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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: 352.30Molecular Weight (Monoisotopic): 352.0794AlogP: -1.87#Rotatable Bonds: 1Polar Surface Area: 157.05Molecular Species: NEUTRALHBA: 9HBD: 5#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.94CX Basic pKa: ┄CX LogP: -1.20CX LogD: -1.31Aromatic Rings: 1Heavy Atoms: 25QED Weighted: 0.37Np Likeness Score: 1.79
References 1. Zhou XM, Zheng CJ, Chen GY, Song XP, Han CR, Li GN, Fu YH, Chen WH, Niu ZG.. (2014) Bioactive anthraquinone derivatives from the mangrove-derived fungus Stemphylium sp. 33231., 77 (9): [PMID:25136754 ] [10.1021/np500340y ]