Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7799
- Core Entity Id
- 11844
- Source Entity Count
- 1
- Preferred Name
- 6-o-(4''-o-alpha-l-rhamnopyranpsyl)vanilloylajugol
- Name En
- Pubchem Id
- 163014883
- Smiles Canonical
- COc1cc(C(=O)O[C@@H]2C[C@](C)(O)[C@H]3[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)OC=C[C@H]32)ccc1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
- Molecular Formula
- C29H40O16
- Molecular Weight
- 644.2300
- Inchikey
- NXFHMWPVEFEUBC-AUALNIGWSA-N
- Inchi
- InChI=1S/C29H40O16/c1-11-19(31)21(33)23(35)27(41-11)43-14-5-4-12(8-15(14)39-3)25(37)42-16-9-29(2,38)18-13(16)6-7-40-26(18)45-28-24(36)22(34)20(32)17(10-30)44-28/h4-8,11,13,16-24,26-28,30-36,38H,9-10H2,1-3H3/t11-,13-,16+,17+,18+,19-,20-,21+,22+,23+,24+,26-,27+,28+,29-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.6000
- Num H Donors
- 8
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 244.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-O-(4''-O-Alpha-L-Rhamnopyranpsyl)Vanilloylajugol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-O-(4''-O-alpha-L-Rhamnopyranpsyl) vanilloylajugol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-O-(4''-O-alpha-L-Rhamnopyranpsyl) vanilloylajugol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-o-(4''-o-alpha-l-rhamnopyranpsyl)vanilloylajugol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-o-(4''-o-alpha-l-rhamnopyranpsyl)vanilloylajugol
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-(4''-O-alpha-L-Rhamnopyranpsyl) vanilloylajugol干地黄GAN DI HUANGAdhesive Rehmannia Dried Root
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012587
Tcmid
31909
Sym Map
SMIT21886
Tcmbank
TCMBANKIN007225
Etcm Ingredient
6-O-(4''-O-alpha-L-Rhamnopyranpsyl) vanilloylajugol
Itcmdb Generated
ITX-INGREDIENT-1ED2CABCB095ITX-INGREDIENT-8381132B7F09ITX-INGREDIENT-FC2B5595D057
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Smiles
c1(OC([H])([H])[H])c([H])c(C(O[C@@]2([H])[C@]([H])(C([H])=C([H])O[C@@]3([H])O[C@@]([H])(O[C@]4([H])C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])[C@](O[H])(C([H])([H])[H])C2
([H])[H])=O)c([H])c([H])c1O[C@@]([H])(O[C@@]5([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H]
Version
v2
Suppress
0
Tcm Name
干地黄
Tcm Name2
GAN DI HUANG
Mol2 Path
/TCM_database/2003_3d_all/7306.mol2
Reference
2
Tcm Name En
Adhesive Rehmannia Dried Root
Molecular Weight
644.230
Molecular Formula
C29H40O16
Molecular Formula
C29H40O16
Molecular Formula
C29H40O16
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.136