Relationship Network
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34337
- Core Entity Id
- 41362
- Source Entity Count
- 1
- Preferred Name
- Syrionylglycerol-beta-syringaresinol
- Name En
- Pubchem Id
- 162884251
- Smiles Canonical
- COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H](CO)[C@@H](O)c3cc(OC)c(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(OC)c3)c(OC)c2)cc(OC)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
- Molecular Formula
- C45H60O23
- Molecular Weight
- 969.0500
- Inchikey
- ZMXVXNLFOWGKJM-FAAFDLBHSA-N
- Inchi
- InChI=1S/C45H60O23/c1-56-23-7-18(8-24(57-2)42(23)67-44-37(54)35(52)33(50)30(14-47)65-44)32(49)29(13-46)64-41-25(58-3)9-19(10-26(41)59-4)39-21-16-63-40(22(21)17-62-39)20-11-27(60-5)43(28(12-20)61-6)68-45-38(55)36(53)34(51)31(15-48)66-45/h7-12,21-22,29-40,44-55H,13-17H2,1-6H3/t21-,22-,29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39-,40+,44+,45+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- 3.0137
- Mol Logp
- -1.2000
- Num H Donors
- 10
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 19
- Drug Likeness
- Polar Surface Area
- 322.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Syrionylglycerol-Beta-Syringaresinol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Syrionylglycerol-Beta-Syringaresinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Syrionylglycerol-beta-syringaresinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Syrionylglycerol-beta-syringaresinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Syrionylglycerol-beta-syringaresinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Syrionylglycerol-beta-syringaresinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
DU ZHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eucommia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
syrionylglycerol-beta-syringaresinol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
DU ZHONGEucommia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045302
Tcmid
30330
Tcmsp
MOL004107
Sym Map
SMIT00964
Tcmbank
TCMBANKIN039331
Etcm Ingredient
Syrionylglycerol-beta-syringaresinol
Itcmdb Generated
ITX-INGREDIENT-7979CF9522F4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Smiles
[C@]1([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])O[H])O[C@]([H])(Oc2c(OC([H])([H])[H])c([H])c([C@]3([H])[C@@]([H])(C([H])([H])O[C@@]4([H])c5c([H])c(OC([H])([H])[H])c(O[C@]([H])([C@@]([H])(O[H])c6c
([H])c(OC([H])([H])[H])c(O[C@@]7([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]7([H])O[H])c(OC([H])([H])[H])c6[H])C([H])([H])O[H])c(OC([H])([H])[H])c5[H])[C@]4([H])C([H])([H])O3)c
([H])c2OC([H])([H])[H])[C@@]1([H])O[H]
Version
v1,v2
Ob Score
3.0137206923.0137213.014
Suppress
0
Tcm Name2
DU ZHONG
Mol2 Path
/TCM_database/2003_3d_all/8013.mol2
Reference
2
Tcm Name En
Eucommia
Molecule Weight
969.05
Molecular Weight
968.350
Molecular Weight
969.05
Molecule Formula
C45H60O23
Molecular Formula
C45H60O23
Molecular Formula
C45H60O23
Molecular Formula
C45H60O23
Fda Maximum Daily Dose (Fdamdd)
0.034
Quantitative Estimate Of Drug Likeness（Qed）
0.066