Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20570
- Core Entity Id
- 26047
- Source Entity Count
- 1
- Preferred Name
- Gnemonol e
- Name En
- Pubchem Id
- 101215352
- Smiles Canonical
- C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)C4=C(C=C(C=C4)O)O)C5=CC(=C6C(C(OC6=C5)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O)O)O
- Molecular Formula
- C42H32O10
- Molecular Weight
- 696.7080
- Inchikey
- PQDXZKZOGBWIHA-CUKBEXCPSA-N
- Inchi
- InChI=1S/C42H32O10/c43-26-7-3-21(4-8-26)1-2-22-13-33(49)39-35(14-22)52-42(31-12-11-28(45)20-32(31)48)38(39)25-17-34(50)40-36(18-25)51-41(23-5-9-27(44)10-6-23)37(40)24-15-29(46)19-30(47)16-24/h1-20,37-38,41-50H/b2-1+/t37-,38+,41-,42-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=C(C=C(C=C4)O)O)C5=CC(=C6[C@H]([C@H](OC6=C5)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 8.0330
- Num H Donors
- 8
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.0790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gnemonol E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gnemonol E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gnemonol e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gnemonol e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
显轴买麻藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAN ZHOU MAI MA TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Spinach Jointfir
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
显轴买麻藤XIAN ZHOU MAI MA TENGSpinach Jointfir
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028224
Tcmid
8869
Pub Chem
101215352
Tcmbank
TCMBANKIN042844
Etcm Ingredient
Gnemonol E
Itcmdb Generated
ITX-INGREDIENT-A4A9CEF3FAA6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H32O10/c43-26-7-3-21(4-8-26)1-2-22-13-33(49)39-35(14-22)52-42(31-12-11-28(45)20-32(31)48)38(39)25-17-34(50)40-36(18-25)51-41(23-5-9-27(44)10-6-23)37(40)24-15-29(46)19-30(47)16-24/h1-20,37-38,41-50H/b2-1+/t37-,38+,41-,42-/m1/s1
Mol Wt
696.7080000000005
Mol Log P
8.032999999999994
In Ch Ikey
PQDXZKZOGBWIHA-CUKBEXCPSA-N
Tcm Name
显轴买麻藤
Tcm Name2
XIAN ZHOU MAI MA TENG
Mol2 Path
/TCM_database/2007_3d_all/08870.mol2
Reference
4306
Num Hdonors
8
Tcm Name En
Spinach Jointfir
Drug Likeness
0.079
Num Hacceptors
10
Isomeric Smiles
C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=C(C=C(C=C4)O)O)C5=CC(=C6[C@H]([C@H](OC6=C5)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)C4=C(C=C(C=C4)O)O)C5=CC(=C6C(C(OC6=C5)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O)O)O
Molecular Weight
696.200
Molecular Weight
696.7 g/mol
Molecular Formula
C42H32O10
Molecular Formula
C42H32O10
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.933
Quantitative Estimate Of Drug Likeness（Qed）
0.079