Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33265
- Core Entity Id
- 40166
- Source Entity Count
- 1
- Preferred Name
- Shizukanolide b
- Name En
- Pubchem Id
- 91885103
- Smiles Canonical
- CC(=O)OCC1C2CC2C3(C1CC4=C(C(=O)OC4=C3)CO)C
- Molecular Formula
- C17H20O5
- Molecular Weight
- 304.3420
- Inchikey
- SVHYJRPBSSMUDB-SRIVDKISSA-N
- Inchi
- InChI=1S/C17H20O5/c1-8(19)21-7-12-9-3-13(9)17(2)5-15-10(4-14(12)17)11(6-18)16(20)22-15/h5,9,12-14,18H,3-4,6-7H2,1-2H3/t9-,12-,13-,14+,17+/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@H]1[C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)OC4=C3)CO)C
- Cas Id
- Ob Score
- Mol Logp
- 1.5712
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Shizukanolide B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Shizukanolide b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Shizukanolide b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
银线草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN XIAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanise Chloranthus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((4AS,5R,5aS,6aR,6bS)-3-(hydroxymethyl)-6b-methyl-2-oxo-2,4,4a,5,5a,6,6a,6b-octahydrocyclopropa[2,3]indeno[5,6-b]furan-5-yl)methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((4AS,5R,5aS,6aR,6bS)-3-(hydroxymethyl)-6b-methyl-2-oxo-2,4,4a,5,5a,6,6a,6b-octahydrocyclopropa[2,3]indeno[5,6-b]furan-5-yl)methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1136932-34-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
1136932-34-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032961682
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032961682
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4176372
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4176372
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10161
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10161
Role
alias
Source
HERB_v2
Preferred
No
Name
Shizukanolide H
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shizukanolide H
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,9S,10R,12S,13R)-4-(hydroxymethyl)-9-methyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,9S,10R,12S,13R)-4-(hydroxymethyl)-9-methyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
银线草YIN XIAN CAOJapanise Chloranthus((4AS,5R,5aS,6aR,6bS)-3-(hydroxymethyl)-6b-methyl-2-oxo-2,4,4a,5,5a,6,6a,6b-octahydrocyclopropa[2,3]indeno[5,6-b]furan-5-yl)methyl acetate1136932-34-7AKOS032961682CHEMBL4176372FS-10161Shizukanolide H[(1S,9S,10R,12S,13R)-4-(hydroxymethyl)-9-methyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043933
Npass
NPC481175
Tcmid
19826
Pub Chem
91885103
Tcmbank
TCMBANKIN046336
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H20O5/c1-8(19)21-7-12-9-3-13(9)17(2)5-15-10(4-14(12)17)11(6-18)16(20)22-15/h5,9,12-14,18H,3-4,6-7H2,1-2H3/t9-,12-,13-,14+,17+/m1/s1
Mol Wt
304.342
Mol Log P
1.5712
In Ch Ikey
SVHYJRPBSSMUDB-SRIVDKISSA-N
Tcm Name
银线草
Tcm Name2
YIN XIAN CAO
Mol2 Path
/TCM_database/2007_3d_all/19841.mol2
Reference
660
Num Hdonors
1
Tcm Name En
Japanise Chloranthus
Drug Likeness
0.801
Num Hacceptors
5
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)OC4=C3)CO)C
Canonical Smiles
CC(=O)OCC1C2CC2C3(C1CC4=C(C(=O)OC4=C3)CO)C
Herb Alias Names
Shizukanolide H1136932-34-7((4AS,5R,5aS,6aR,6bS)-3-(hydroxymethyl)-6b-methyl-2-oxo-2,4,4a,5,5a,6,6a,6b-octahydrocyclopropa[2,3]indeno[5,6-b]furan-5-yl)methyl acetate[(1S,9S,10R,12S,13R)-4-(hydroxymethyl)-9-methyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetateCHEMBL4176372AKOS032961682FS-10161
Molecular Formula
C17H20O5
Num Rotatable Bonds
3