NEOANDROGRAPHOLIDE

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: XBY0Z806J2

Structure
InChI Key YGCYRQKJYWQXHG-RDNQFMDVSA-N
Smile C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1CCC1=CCOC1=O
InChI
InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H40O8
Molecular Weight 480.6
AlogP 1.85
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 125.68
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 34.0

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 CHEMBL480853
FDA SRS XBY0Z806J2
PubChem 9848024
SureChEMBL SCHEMBL2225354
ZINC ZINC000021992902
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