Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32805
- Core Entity Id
- 39656
- Source Entity Count
- 1
- Preferred Name
- Schkuhrin ii
- Name En
- Pubchem Id
- 5321184
- Smiles Canonical
- CC1=CCC(C(=CC2C(C(C1)OC(=O)C(=CCO)CO)C(=C)C(=O)O2)C)OC(=O)C(C(C)C)O
- Molecular Formula
- C25H34O9
- Molecular Weight
- 478.5380
- Inchikey
- QROCDJUXOWBONV-KHSPWKLASA-N
- Inchi
- InChI=1S/C25H34O9/c1-13(2)22(28)25(31)32-18-7-6-14(3)10-19(34-24(30)17(12-27)8-9-26)21-16(5)23(29)33-20(21)11-15(18)4/h6,8,11,13,18-22,26-28H,5,7,9-10,12H2,1-4H3/b14-6+,15-11-,17-8+/t18-,19+,20?,21?,22?/m0/s1
- Isomeric Smiles
- C/C/1=C\C[C@@H](/C(=C\C2C([C@@H](C1)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2)/C)OC(=O)C(C(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5221
- Num H Donors
- 3
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Schkuhrin II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Schkuhrin ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Schkuhrin ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
石窟菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI KU JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dwarf Marigold
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
石窟菊SHI KU JUDwarf Marigold
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043389
Npass
NPC513
Tcmid
19496
Tcm Id
117123881
Pub Chem
5321184
Tcmbank
TCMBANKIN042300
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H34O9/c1-13(2)22(28)25(31)32-18-7-6-14(3)10-19(34-24(30)17(12-27)8-9-26)21-16(5)23(29)33-20(21)11-15(18)4/h6,8,11,13,18-22,26-28H,5,7,9-10,12H2,1-4H3/b14-6+,15-11-,17-8+/t18-,19+,20?,21?,22?/m0/s1
Mol Wt
478.5380000000003
Mol Log P
1.5221
In Ch Ikey
QROCDJUXOWBONV-KHSPWKLASA-N
Tcm Name
石窟菊
Tcm Name2
SHI KU JU
Mol2 Path
/TCM_database/2007_3d_all/19511.mol2
Reference
5, 658
Num Hdonors
3
Tcm Name En
Dwarf Marigold
Drug Likeness
0.215
Num Hacceptors
9
Isomeric Smiles
C/C/1=C\C[C@@H](/C(=C\C2C([C@@H](C1)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2)/C)OC(=O)C(C(C)C)O
Canonical Smiles
CC1=CCC(C(=CC2C(C(C1)OC(=O)C(=CCO)CO)C(=C)C(=O)O2)C)OC(=O)C(C(C)C)O
Molecular Weight
0
Molecular Formula
C25H34O9
Num Rotatable Bonds
7