DEOXYANDROGRAPHOLIDE

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: WLN91FAQ6Z

Structure
InChI Key GVRNTWSGBWPJGS-YSDSKTICSA-N
Smile C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCC1=CCOC1=O
InChI
InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3/t15-,16+,17-,19+,20+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H30O4
Molecular Weight 334.46
AlogP 2.99
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 66.76
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 24.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Colorectal Neoplasms 2 D015179 ClinicalTrials
Multiple Sclerosis, Chronic Progressive 1 D020528 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL415768
FDA SRS WLN91FAQ6Z
ZINC ZINC000016943064
CONTENTS