Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20255
- Core Entity Id
- 25694
- Source Entity Count
- 1
- Preferred Name
- Glabratolide
- Name En
- Pubchem Id
- 14845409
- Smiles Canonical
- CC1=CC2C(C(CC(=CCC1)C=O)OC(=O)C(C)C)C(=C)C(=O)O2
- Molecular Formula
- C19H24O5
- Molecular Weight
- 332.3960
- Inchikey
- YWCXXASGSVDIPE-PPJIMLGUSA-N
- Inchi
- InChI=1S/C19H24O5/c1-11(2)18(21)23-16-9-14(10-20)7-5-6-12(3)8-15-17(16)13(4)19(22)24-15/h7-8,10-11,15-17H,4-6,9H2,1-3H3/b12-8+,14-7+
- Isomeric Smiles
- C/C/1=C\C2C(C(C/C(=C\CC1)/C=O)OC(=O)C(C)C)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 2.9075
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glabratolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glabratolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glabratolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
glabratolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
GLABRATOLIDE B800379K269
Role
alias
Source
HERB_v2
Preferred
No
Name
GLABRATOLIDE B800379K269
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-277281
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC277281
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
GLABRATOLIDE B800379K269NSC-277281NSC277281
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027845
Tcmid
8488
Tcm Id
227604000
Pub Chem
148454095819584
Tcmbank
TCMBANKIN043734
Etcm Ingredient
Glabratolide
Itcmdb Generated
ITX-INGREDIENT-F6451217F3B2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H24O5/c1-11(2)18(21)23-16-9-14(10-20)7-5-6-12(3)8-15-17(16)13(4)19(22)24-15/h7-8,10-11,15-17H,4-6,9H2,1-3H3/b12-8+,14-7+
Mol Wt
332.3960000000001
Smiles
CC1=CC2C(C(CC(=CCC1)C=O)OC(=O)C(C)C)C(=C)C(=O)O2
Mol Log P
2.907500000000002
In Ch Ikey
YWCXXASGSVDIPE-PPJIMLGUSA-N
Mol2 Path
/TCM_database/2007_3d_all/08489.mol2
Reference
658, 661
Num Hdonors
0
Drug Likeness
0.344
Num Hacceptors
5
Isomeric Smiles
C/C/1=C\C2C(C(C/C(=C\CC1)/C=O)OC(=O)C(C)C)C(=C)C(=O)O2
Canonical Smiles
CC1=CC2C(C(CC(=CCC1)C=O)OC(=O)C(C)C)C(=C)C(=O)O2
Herb Alias Names
NSC277281GLABRATOLIDE B800379K269NSC-277281
Molecular Weight
332.160
Molecular Weight
332.4 g/mol
Molecular Formula
C19H24O5
Molecular Formula
C19H24O5
Molecular Formula
C19H24O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.750
Quantitative Estimate Of Drug Likeness（Qed）
0.344