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
- 7179
- Core Entity Id
- 11161
- Source Entity Count
- 1
- Preferred Name
- 5-o-methyl kushenol c
- Name En
- Pubchem Id
- 5319696
- Smiles Canonical
- CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C
- Molecular Formula
- C26H28O7
- Molecular Weight
- 452.5030
- Inchikey
- KNDDWJXDRIODRW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H28O7/c1-13(2)6-7-15(14(3)4)10-18-20(29)12-21(32-5)22-23(30)24(31)26(33-25(18)22)17-9-8-16(27)11-19(17)28/h6,8-9,11-12,15,27-29,31H,3,7,10H2,1-2,4-5H3
- Isomeric Smiles
- CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.3821
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-O-Methyl Kushenol C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-O-Methyl kushenol C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-O-Methyl kushenol C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-o-methyl kushenol c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-o-methyl kushenol c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
苦参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lightyellow Sophora
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苦参KU SHENLightyellow Sophora
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011865
Npass
NPC121236
Tcmid
1453731648
Sym Map
SMIT16656
Pub Chem
5319696
Tcmbank
TCMBANKIN033220TCMBANKIN058755
Etcm Ingredient
5-O-Methyl kushenol C
Itcmdb Generated
ITX-INGREDIENT-1F6F4C4A7911ITX-INGREDIENT-BB082499537B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C26H28O7/c1-13(2)6-7-15(14(3)4)10-18-20(29)12-21(32-5)22-23(30)24(31)26(33-25(18)22)17-9-8-16(27)11-19(17)28/h6,8-9,11-12,15,27-29,31H,3,7,10H2,1-2,4-5H3
Mol Wt
452.5030000000002
Smiles
CC(=CCC(CC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=C(C=C(C=C3)O)O)OC)O)C(=C)C)C
Mol Log P
5.382100000000007
Version
v1,v2
In Ch Ikey
KNDDWJXDRIODRW-UHFFFAOYSA-N
Suppress
0
Tcm Name
苦参
Tcm Name2
KU SHEN
Mol2 Path
/TCM_database/2007_3d_all/14545.mol2
Reference
1333
Num Hdonors
4
Tcm Name En
Lightyellow Sophora
Drug Likeness
0.355
Num Hacceptors
7
Isomeric Smiles
CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C
Canonical Smiles
CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C
Molecular Weight
452.180
Molecular Formula
C26H28O7
Molecular Formula
C26H28O7
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.841
Quantitative Estimate Of Drug Likeness（Qed）
0.355