Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20582
- Core Entity Id
- 26060
- Source Entity Count
- 1
- Preferred Name
- Gnetin c
- Name En
- Pubchem Id
- 100920621
- Smiles Canonical
- C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O)O
- Molecular Formula
- C28H22O6
- Molecular Weight
- 454.4780
- Inchikey
- KVGHRSAHESCTFR-PDCCCBJGSA-N
- Inchi
- InChI=1S/C28H22O6/c29-20-7-3-16(4-8-20)1-2-17-11-24(33)27-25(12-17)34-28(18-5-9-21(30)10-6-18)26(27)19-13-22(31)15-23(32)14-19/h1-15,26,28-33H/b2-1+/t26-,28+/m0/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.6506
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gnetin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gnetin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gnetin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gnetin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
挨打黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AI DA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Low Rhubarb*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5-((2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-((E)-2-(4-hydroxyphenyl)ethenyl)-2,3-dihydro-1-benzofuran-3-yl)benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1086500
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1086500
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-791175
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC791175
Role
alias
Source
HERB_v2
Preferred
No
Name
Q11300131
Role
alias
Source
HERB_v2
Preferred
No
Name
Q11300131
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1234392
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1234392
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
挨打黄AI DA HUANGLow Rhubarb*5-((2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-((E)-2-(4-hydroxyphenyl)ethenyl)-2,3-dihydro-1-benzofuran-3-yl)benzene-1,3-diol5-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diolCHEMBL1086500NSC-791175NSC791175Q11300131SCHEMBL1234392
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028234
Tcmid
8878
Pub Chem
10092062121633857
Tcmbank
TCMBANKIN046686
Etcm Ingredient
gnetin C
Itcmdb Generated
ITX-INGREDIENT-93E2F4B982AD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H22O6/c29-20-7-3-16(4-8-20)1-2-17-11-24(33)27-25(12-17)34-28(18-5-9-21(30)10-6-18)26(27)19-13-22(31)15-23(32)14-19/h1-15,26,28-33H/b2-1+/t26-,28+/m0/s1
Mol Wt
454.4780000000001
Mol Log P
5.650600000000008
In Ch Ikey
KVGHRSAHESCTFR-PDCCCBJGSA-N
Tcm Name
挨打黄
Tcm Name2
AI DA HUANG
Mol2 Path
/TCM_database/2007_3d_all/08879.mol2
Reference
4807
Num Hdonors
5
Tcm Name En
Low Rhubarb*
Drug Likeness
0.255
Num Hacceptors
6
Isomeric Smiles
C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O)O
Herb Alias Names
5-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol5-((2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-((E)-2-(4-hydroxyphenyl)ethenyl)-2,3-dihydro-1-benzofuran-3-yl)benzene-1,3-diolSCHEMBL1234392CHEMBL1086500NSC791175NSC-791175Q11300131
Molecular Weight
478.150
Molecular Weight
454.5 g/mol
Molecular Formula
C23H26O11
Molecular Formula
C28H22O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.228