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
- 25840
- Core Entity Id
- 31915
- Source Entity Count
- 1
- Preferred Name
- Melissoidesin l
- Name En
- Pubchem Id
- 11142927
- Smiles Canonical
- CC(=O)OC1CCC2(C(C1(C)C)C=CC3=CC(CC(C32)O)C(=C)CO)C
- Molecular Formula
- C22H32O4
- Molecular Weight
- 360.4940
- Inchikey
- TZLYFKXPZVDOIH-RAZXTWSVSA-N
- Inchi
- InChI=1S/C22H32O4/c1-13(12-23)16-10-15-6-7-18-21(3,4)19(26-14(2)24)8-9-22(18,5)20(15)17(25)11-16/h6-7,10,16-20,23,25H,1,8-9,11-12H2,2-5H3/t16-,17-,18+,19-,20-,22+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C=CC3=C[C@@H](C[C@@H]([C@H]32)O)C(=C)CO)C
- Cas Id
- Ob Score
- Mol Logp
- 3.4023
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Melissoidesin L
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Melissoidesin l
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Melissoidesin l
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
苞叶香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAO YE XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bractleaf Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苞叶香茶菜BAO YE XIANG CHA CAIBractleaf Rabdosia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034711
Npass
NPC149199
Tcmid
13691
Pub Chem
11142927
Tcmbank
TCMBANKIN049672
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O4/c1-13(12-23)16-10-15-6-7-18-21(3,4)19(26-14(2)24)8-9-22(18,5)20(15)17(25)11-16/h6-7,10,16-20,23,25H,1,8-9,11-12H2,2-5H3/t16-,17-,18+,19-,20-,22+/m0/s1
Mol Wt
360.4940000000001
Mol Log P
3.402300000000002
In Ch Ikey
TZLYFKXPZVDOIH-RAZXTWSVSA-N
Tcm Name
苞叶香茶菜
Tcm Name2
BAO YE XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/13698.mol2
Reference
4355
Num Hdonors
2
Tcm Name En
Bractleaf Rabdosia
Drug Likeness
0.598
Num Hacceptors
4
Isomeric Smiles
CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C=CC3=C[C@@H](C[C@@H]([C@H]32)O)C(=C)CO)C
Canonical Smiles
CC(=O)OC1CCC2(C(C1(C)C)C=CC3=CC(CC(C32)O)C(=C)CO)C
Molecular Weight
360.5 g/mol
Molecular Formula
C22H32O4
Num Rotatable Bonds
3