Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7796
- Core Entity Id
- 11841
- Source Entity Count
- 1
- Preferred Name
- 6-o-(4-hydroxybenzoyl)-ajugol
- Name En
- Pubchem Id
- 14396661
- Smiles Canonical
- CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=CC=C(C=C4)O)O
- Molecular Formula
- C22H28O11
- Molecular Weight
- 468.4550
- Inchikey
- MYLAQALEHHPXFU-VJLNBIBBSA-N
- Inchi
- InChI=1S/C22H28O11/c1-22(29)8-13(31-19(28)10-2-4-11(24)5-3-10)12-6-7-30-20(15(12)22)33-21-18(27)17(26)16(25)14(9-23)32-21/h2-7,12-18,20-21,23-27,29H,8-9H2,1H3/t12-,13+,14+,15+,16+,17-,18+,20-,21-,22-/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)O)O
- Cas Id
- Ob Score
- 4.5318
- Mol Logp
- -1.0088
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-O-(4-Hydroxybenzoyl)-ajugol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-O-(4-Hydroxybenzoyl)-ajugol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-o-(4-hydroxybenzoyl)-ajugol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-o-(4-hydroxybenzoyl)-ajugol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
干地黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN DI HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Adhesive Rehmannia Dried Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
干地黄GAN DI HUANGAdhesive Rehmannia Dried Root
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012584
Npass
NPC90789
Tcmid
9818
Pub Chem
14396661
Tcmbank
TCMBANKIN043753TCMBANKIN059567
Etcm Ingredient
6-O-(4-Hydroxybenzoyl)-ajugol
Itcmdb Generated
ITX-INGREDIENT-34644759D29EITX-INGREDIENT-A81A8609E53E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O11/c1-22(29)8-13(31-19(28)10-2-4-11(24)5-3-10)12-6-7-30-20(15(12)22)33-21-18(27)17(26)16(25)14(9-23)32-21/h2-7,12-18,20-21,23-27,29H,8-9H2,1H3/t12-,13+,14+,15+,16+,17-,18+,20-,21-,22-/m0/s1
Mol Wt
468.4550000000002
Smiles
CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=CC=C(C=C4)O)O
Mol Log P
-1.0088
In Ch Ikey
MYLAQALEHHPXFU-VJLNBIBBSA-N
Ob Score
4.531761
Tcm Name
干地黄
Tcm Name2
GAN DI HUANG
Mol2 Path
/TCM_database/2007_3d_all/09819.mol2
Reference
2, 4473
Num Hdonors
6
Tcm Name En
Adhesive Rehmannia Dried Root
Drug Likeness
0.292
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)O)O
Canonical Smiles
CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=CC=C(C=C4)O)O
Molecular Weight
452.170
Molecular Weight
468.4 g/mol
Molecular Formula
C22H28O10
Molecular Formula
C22H28O11
Molecular Formula
C22H28O11
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.382