Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 10Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7853
- Core Entity Id
- 11903
- Source Entity Count
- 1
- Preferred Name
- 6-o-e-feruloylajugol
- Name En
- Pubchem Id
- 14396652
- Smiles Canonical
- C([H])([H])([H])Oc1c([H])c(\C([H])=C([H])\C(=O)O[C@]2([H])[C@]([H])(C([H])=C([H])O[C@@]3([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)[C@@]3([H])[C@](O[H ])(C([H])([H])[H])C2([H])[H])c([H])c([H])c1O[H]
- Molecular Formula
- C25H32O12
- Molecular Weight
- 524.5190
- Inchikey
- LOCASNZLOPRAJY-QBJRLRPASA-N
- Inchi
- InChI=1S/C25H32O12/c1-25(32)10-16(35-18(28)6-4-12-3-5-14(27)15(9-12)33-2)13-7-8-34-23(19(13)25)37-24-22(31)21(30)20(29)17(11-26)36-24/h3-9,13,16-17,19-24,26-27,29-32H,10-11H2,1-2H3/b6-4+/t13-,16+,17+,19+,20+,21-,22+,23-,24-,25-/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)/C=C/C4=CC(=C(C=C4)O)OC)O
- Cas Id
- Ob Score
- 26.1300
- Mol Logp
- -0.6006
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-O-E-Feruloylajugol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-O-E-Feruloylajugol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-O-E-Feruloylajugol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-o-e-feruloylajugol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-o-e-feruloylajugol
Role
preferred
Source
HERB_v2
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
HBIN012667
Tcmid
3518277687769
Tcmsp
MOL000778
Sym Map
SMIT03304SMIT15392
Pub Chem
14396652
Tcmbank
TCMBANKIN008522
Etcm Ingredient
6-O-E-Feruloylajugol
Itcmdb Generated
ITX-INGREDIENT-634101181A98ITX-INGREDIENT-7C92BBEDDFD7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H32O12/c1-25(32)10-16(35-18(28)6-4-12-3-5-14(27)15(9-12)33-2)13-7-8-34-23(19(13)25)37-24-22(31)21(30)20(29)17(11-26)36-24/h3-9,13,16-17,19-24,26-27,29-32H,10-11H2,1-2H3/b6-4+/t13-,16+,17+,19+,20+,21-,22+,23-,24-,25-/m0/s1
Mol Wt
524.5190000000002
Smiles
C([H])([H])([H])Oc1c([H])c(\C([H])=C([H])\C(=O)O[C@]2([H])[C@]([H])(C([H])=C([H])O[C@@]3([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)[C@@]3([H])[C@](O[H
])(C([H])([H])[H])C2([H])[H])c([H])c([H])c1O[H]
Mol Log P
-0.6006000000000009
Version
v1,v2
In Ch Ikey
LOCASNZLOPRAJY-QBJRLRPASA-N
Ob Score
26.1326.13003551
Suppress
1
Tcm Name
干地黄
Tcm Name2
GAN DI HUANG
Mol2 Path
/TCM_database/2003_3d_all/3071.mol2
Reference
2
Num Hdonors
6
Tcm Name En
Adhesive Rehmannia Dried Root
Drug Likeness
0.197
Num Hacceptors
12
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)/C=C/C4=CC(=C(C=C4)O)OC)O
Molecule Weight
524.57
Canonical Smiles
CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC)O
Molecular Weight
524.190
Molecule Formula
C25H32O12
Molecular Formula
C25H32O12
Molecular Formula
C25H32O12
Molecular Formula
C25H32O12
Num Rotatable Bonds
7
Link Ingredient Id
3304.0
Fda Maximum Daily Dose (Fdamdd)
0.148
Quantitative Estimate Of Drug Likeness（Qed）
0.197