Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9362
- Core Entity Id
- 13573
- Source Entity Count
- 1
- Preferred Name
- Acanthoglabrolide
- Name En
- Pubchem Id
- 54598650
- Smiles Canonical
- CC1=CC2C(C(C(C(=CCC1)C=O)OC(=O)C(C)C)OC(=O)C(C)(C)O)C(=C)C(=O)O2
- Molecular Formula
- C23H30O8
- Molecular Weight
- 434.4850
- Inchikey
- VJHCWQQVNXOXRL-ZINDJXDISA-N
- Inchi
- InChI=1S/C23H30O8/c1-12(2)20(25)30-18-15(11-24)9-7-8-13(3)10-16-17(14(4)21(26)29-16)19(18)31-22(27)23(5,6)28/h9-12,16-19,28H,4,7-8H2,1-3,5-6H3/b13-10+,15-9+
- Isomeric Smiles
- C/C/1=C\C2C(C(C(/C(=C/CC1)/C=O)OC(=O)C(C)C)OC(=O)C(C)(C)O)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 2.2001
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acanthoglabrolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acanthoglabrolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acanthoglabrolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
acanthoglabrolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ACANTHOGLABROLIDE B800379K268
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACANTHOGLABROLIDE B800379K268
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC277280
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC277280
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
ACANTHOGLABROLIDE B800379K268NSC277280
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014340
Npass
NPC186510
Tcmid
78
Tcm Id
214497247
Pub Chem
54598650
Tcmbank
TCMBANKIN026110
Etcm Ingredient
Acanthoglabrolide
Itcmdb Generated
ITX-INGREDIENT-5BBF69046A6F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H30O8/c1-12(2)20(25)30-18-15(11-24)9-7-8-13(3)10-16-17(14(4)21(26)29-16)19(18)31-22(27)23(5,6)28/h9-12,16-19,28H,4,7-8H2,1-3,5-6H3/b13-10+,15-9+
Mol Wt
434.4850000000002
Smiles
CC1=CC2C(C(C(C(=CCC1)C=O)OC(=O)C(C)C)OC(=O)C(C)(C)O)C(=C)C(=O)O2
Mol Log P
2.2001
In Ch Ikey
VJHCWQQVNXOXRL-ZINDJXDISA-N
Num Hdonors
1
Drug Likeness
0.23
Num Hacceptors
8
Isomeric Smiles
C/C/1=C\C2C(C(C(/C(=C/CC1)/C=O)OC(=O)C(C)C)OC(=O)C(C)(C)O)C(=C)C(=O)O2
Canonical Smiles
CC1=CC2C(C(C(C(=CCC1)C=O)OC(=O)C(C)C)OC(=O)C(C)(C)O)C(=C)C(=O)O2
Herb Alias Names
NSC277280NSC-277280ACANTHOGLABROLIDE B800379K268
Molecular Weight
434.190
Molecular Weight
434.5 g/mol
Molecular Formula
C23H30O8
Molecular Formula
C23H30O8
Molecular Formula
C23H30O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.677
Quantitative Estimate Of Drug Likeness（Qed）
0.230