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Secondary metabolite: 6b-Hydroxy-ergosta-4,7,22-trien-3-one
Summary
Physicochemical properties
Drug-likeness properties
ADMET properties
Descriptors
Summary
Molecular formula:
C28H42O2
SMILES:
CC([C@H](C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=C[C@H](C2=CC(=O)CC[C@]12C)O)C)C)C
InChI:
InChI=1S/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,15-19,22-24,26,30H,9-14H2,1-6H3/t18-,19+,22+,23-,24-,26+,27+,28+/m0/s1
InChIKey:
IVVQZKHUQOPDBT-LAVZGPSZSA-N
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1C=C2CC=C3C4CCCC4CCC3C2CC1
Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CCC23)C1
Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CCC23)C1
Chemical classification
Kingdom:
Organic compounds
Super class:
Lipids and lipid-like molecules
Class:
Steroids and steroid derivatives
Sub class:
Ergostane steroids
Synonymous chemical names:
6b-hydroxy-ergosta-4,7,22-trien-3-one
External chemical identifiers:
CID_69888966
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
TOP
Designed by
R.P. Vivek-Ananth
, M Karthikeyan and Ajaya Kumar Sahoo