Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 11Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9174
- Core Entity Id
- 13363
- Source Entity Count
- 1
- Preferred Name
- 9-hydroxyglabratolide
- Name En
- Pubchem Id
- 5991494
- Smiles Canonical
- CC1=CC2C(C(C(C(=CCC1)C=O)O)OC(=O)C(C)C)C(=C)C(=O)O2
- Molecular Formula
- C19H24O6
- Molecular Weight
- 348.3950
- Inchikey
- YAVQKFOMLWQFEM-JWCOLNTHSA-N
- Inchi
- InChI=1S/C19H24O6/c1-10(2)18(22)25-17-15-12(4)19(23)24-14(15)8-11(3)6-5-7-13(9-20)16(17)21/h7-10,14-17,21H,4-6H2,1-3H3/b11-8+,13-7-
- Isomeric Smiles
- C/C/1=C\C2C(C(C(/C(=C\CC1)/C=O)O)OC(=O)C(C)C)C(=C)C(=O)O2
- Cas Id
- Ob Score
- 104.6570
- Mol Logp
- 1.8783
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
9-Hydroxyglabratolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9-Hydroxyglabratolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9-Hydroxyglabratolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
9-hydroxyglabratolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
9-hydroxyglabratolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
((6E,10E)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) 2-methylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((6E,10E)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) 2-methylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(3AR,4S,5S,11as)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca(b)furan-4-yl 2-methylpropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3AR,4S,5S,11as)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-4-yl 2-methylpropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
75744-68-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
75744-68-2
Role
alias
Source
HERB_v2
Preferred
No
Name
9-hydroxyglabratolide
Role
alias
Source
TCMBank
Preferred
No
Name
GLABRATOLIDE, 9-HYDROXY- B800379K299
Role
alias
Source
TCMBank
Preferred
No
Name
GLABRATOLIDE, 9-HYDROXY- B800379K299
Role
alias
Source
HERB_v2
Preferred
No
Name
GLABRATOLIDE, 9-HYDROXY- B800379K299
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-277283
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-277283
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC277283
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((6E,10E)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) 2-methylpropanoate(3AR,4S,5S,11as)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca(b)furan-4-yl 2-methylpropanoic acid(3AR,4S,5S,11as)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-4-yl 2-methylpropanoic acid75744-68-2GLABRATOLIDE, 9-HYDROXY- B800379K299NSC-277283NSC277283
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014120
Npass
NPC22937
Tcmid
10147
Tcmsp
MOL005574
Sym Map
SMIT01187
Pub Chem
5991494
Tcmbank
TCMBANKIN014780
Etcm Ingredient
9-Hydroxyglabratolide
Itcmdb Generated
ITX-INGREDIENT-B17592856299
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H24O6/c1-10(2)18(22)25-17-15-12(4)19(23)24-14(15)8-11(3)6-5-7-13(9-20)16(17)21/h7-10,14-17,21H,4-6H2,1-3H3/b11-8+,13-7-
Mol Wt
348.3950000000002
Smiles
CC1=CC2C(C(C(C(=CCC1)C=O)O)OC(=O)C(C)C)C(=C)C(=O)O2
Mol Log P
1.8783
Version
v1,v2
In Ch Ikey
YAVQKFOMLWQFEM-JWCOLNTHSA-N
Ob Score
104.657104.657414104.6574141
Suppress
0
Num Hdonors
1
Drug Likeness
0.362
Num Hacceptors
6
Isomeric Smiles
C/C/1=C\C2C(C(C(/C(=C\CC1)/C=O)O)OC(=O)C(C)C)C(=C)C(=O)O2
Molecule Weight
348.43
Canonical Smiles
CC1=CC2C(C(C(C(=CCC1)C=O)O)OC(=O)C(C)C)C(=C)C(=O)O2
Herb Alias Names
((6E,10E)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) 2-methylpropanoate(3AR,4S,5S,11as)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca(b)furan-4-yl 2-methylpropanoic acid(3AR,4S,5S,11as)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-4-yl 2-methylpropanoic acid[(6E,10E)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoateNSC277283NSC-277283GLABRATOLIDE, 9-HYDROXY- B800379K29975744-68-2
Molecular Weight
348.160
Molecular Weight
348.4 g/mol
Molecule Formula
C19H24O6
Molecular Formula
C19H24O6
Molecular Formula
C19H24O6
Molecular Formula
C19H24O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.907
Quantitative Estimate Of Drug Likeness（Qed）
0.362