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
- 25343
- Core Entity Id
- 31363
- Source Entity Count
- 1
- Preferred Name
- Macrocalyxoformin d
- Name En
- Pubchem Id
- 11725321
- Smiles Canonical
- CC1(CCCC2(C1CO)COC(=O)C34C2CCC(C3)C(=C)C4=O)CO
- Molecular Formula
- C20H28O5
- Molecular Weight
- 348.4390
- Inchikey
- IESLWBVKXPGPQJ-UGCNJCKESA-N
- Inchi
- InChI=1S/C20H28O5/c1-12-13-4-5-14-19(7-3-6-18(2,10-22)15(19)9-21)11-25-17(24)20(14,8-13)16(12)23/h13-15,21-22H,1,3-11H2,2H3/t13-,14+,15-,18+,19-,20+/m1/s1
- Isomeric Smiles
- C[C@]1(CCC[C@@]2([C@@H]1CO)COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)CO
- Cas Id
- Ob Score
- Mol Logp
- 1.8622
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Macrocalyxoformin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Macrocalyxoformin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Macrocalyxoformin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
大萼变型香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA E BIAN XING XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大萼变型香茶菜DA E BIAN XING XIANG CHA CAI
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034119
Npass
NPC207229
Tcmid
13306
Pub Chem
11725321
Tcmbank
TCMBANKIN045072
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O5/c1-12-13-4-5-14-19(7-3-6-18(2,10-22)15(19)9-21)11-25-17(24)20(14,8-13)16(12)23/h13-15,21-22H,1,3-11H2,2H3/t13-,14+,15-,18+,19-,20+/m1/s1
Mol Wt
348.4390000000001
Mol Log P
1.8622
In Ch Ikey
IESLWBVKXPGPQJ-UGCNJCKESA-N
Tcm Name
大萼变型香茶菜
Tcm Name2
DA E BIAN XING XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/13313.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.452
Num Hacceptors
5
Isomeric Smiles
C[C@]1(CCC[C@@]2([C@@H]1CO)COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)CO
Canonical Smiles
CC1(CCCC2(C1CO)COC(=O)C34C2CCC(C3)C(=C)C4=O)CO
Molecular Weight
348.4 g/mol
Molecular Formula
C20H28O5
Num Rotatable Bonds
2