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
- 7797
- Core Entity Id
- 11842
- Source Entity Count
- 1
- Preferred Name
- 6-o-(4-methoxybenzoyl)-ajugol
- Name En
- Pubchem Id
- 11477204
- Smiles Canonical
- CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=CC=C(C=C4)OC)O
- Molecular Formula
- C23H30O11
- Molecular Weight
- 482.4820
- Inchikey
- TYZRNRJFBKBHEC-ANWGMTKTSA-N
- Inchi
- InChI=1S/C23H30O11/c1-23(29)9-14(32-20(28)11-3-5-12(30-2)6-4-11)13-7-8-31-21(16(13)23)34-22-19(27)18(26)17(25)15(10-24)33-22/h3-8,13-19,21-22,24-27,29H,9-10H2,1-2H3/t13-,14+,15+,16+,17+,18-,19+,21-,22-,23-/m0/s1
- Isomeric Smiles
- C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CC=C(C=C4)OC)O
- Cas Id
- Ob Score
- Mol Logp
- -0.7058
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-O-(4-Methoxybenzoyl)-ajugol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-O-(4-Methoxybenzoyl)-ajugol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-o-(4-methoxybenzoyl)-ajugol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-o-(4-methoxybenzoyl)-ajugol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
褐色钟花树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HE SE ZHONG HUA SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
146564-46-7
Role
alias
Source
HERB_v2
Preferred
No
Name
146564-46-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-o-(4-methoxybenzoyl)ajugol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-o-(4-methoxybenzoyl)ajugol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
褐色钟花树HE SE ZHONG HUA SHU146564-46-76-o-(4-methoxybenzoyl)ajugol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012585
Npass
NPC235571
Tcmid
13843
Pub Chem
11477204
Tcmbank
TCMBANKIN049137
Etcm Ingredient
6-O-(4-Methoxybenzoyl)-ajugol
Itcmdb Generated
ITX-INGREDIENT-16D22BDC1B13
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H30O11/c1-23(29)9-14(32-20(28)11-3-5-12(30-2)6-4-11)13-7-8-31-21(16(13)23)34-22-19(27)18(26)17(25)15(10-24)33-22/h3-8,13-19,21-22,24-27,29H,9-10H2,1-2H3/t13-,14+,15+,16+,17+,18-,19+,21-,22-,23-/m0/s1
Mol Wt
482.4820000000002
Mol Log P
-0.7057999999999998
In Ch Ikey
TYZRNRJFBKBHEC-ANWGMTKTSA-N
Tcm Name
褐色钟花树
Tcm Name2
HE SE ZHONG HUA SHU
Mol2 Path
/TCM_database/2007_3d_all/13850.mol2
Reference
4473
Num Hdonors
5
Drug Likeness
0.326
Num Hacceptors
11
Isomeric Smiles
C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CC=C(C=C4)OC)O
Canonical Smiles
CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=CC=C(C=C4)OC)O
Herb Alias Names
6-o-(4-methoxybenzoyl)ajugol146564-46-7
Molecular Weight
482.180
Molecular Weight
482.5 g/mol
Molecular Formula
C23H30O11
Molecular Formula
C23H30O11
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.472
Quantitative Estimate Of Drug Likeness（Qed）
0.326