Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7914
- Core Entity Id
- 11972
- Source Entity Count
- 1
- Preferred Name
- 6-o-p-hydroxybenzoylajugol
- Name En
- Pubchem Id
- 6325359
- Smiles Canonical
- [C@@]12([H])[C@@]([H])([C@@](C([H])([H])[H])(O[H])C([H])([H])[C@]1([H])OC(=O)c3c([H])c([H])c(O[H])c([H])c3[H])[C@]([H])(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H]) O[H])O4)OC([H])=C2[H]
- Molecular Formula
- C22H28O11
- Molecular Weight
- 468.4550
- Inchikey
- MYLAQALEHHPXFU-LEQPGOCWSA-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(CC([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
- 4.5320
- 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-P-Hydroxybenzoyl Ajugol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-O-p-Hydroxybenzoyl ajugol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-O-p-Hydroxybenzoyl ajugol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-o-p-hydroxybenzoylajugol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-o-p-hydroxybenzoylajugol
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.
6-O-P-Hydroxybenzoyl Ajugol干地黄GAN DI HUANGAdhesive Rehmannia Dried Root
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012711
Npass
NPC30315
Tcmid
31156
Tcmsp
MOL003728MOL004098
Sym Map
SMIT05758SMIT06073SMIT19243
Pub Chem
6325359
Tcmbank
TCMBANKIN031486
Etcm Ingredient
6-O-p-Hydroxybenzoyl ajugol
Itcmdb Generated
ITX-INGREDIENT-37FD5165E986ITX-INGREDIENT-9ABE6C2B8D04
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
[C@@]12([H])[C@@]([H])([C@@](C([H])([H])[H])(O[H])C([H])([H])[C@]1([H])OC(=O)c3c([H])c([H])c(O[H])c([H])c3[H])[C@]([H])(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])
O[H])O4)OC([H])=C2[H]
Mol Log P
-1.0088
Version
v1
In Ch Ikey
MYLAQALEHHPXFU-LEQPGOCWSA-N
Ob Score
4.5329.300365148
Suppress
1
Tcm Name
干地黄
Tcm Name2
GAN DI HUANG
Mol2 Path
/TCM_database/2003_3d_all/3983.mol2
Reference
2
Num Hdonors
6
Tcm Name En
Adhesive Rehmannia Dried Root
Drug Likeness
0.292
Num Hacceptors
11
Isomeric Smiles
C[C@@]1(CC([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
Molecule Weight
468.5
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
468.160
Molecular Formula
C22H28O11
Molecular Formula
C22H28O11
Molecular Formula
C22H28O11
Num Rotatable Bonds
5
Link Ingredient Id
6073.0
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.292