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
- 31533
- Core Entity Id
- 38237
- Source Entity Count
- 1
- Preferred Name
- Rabdolasional
- Name En
- Pubchem Id
- 101654192
- Smiles Canonical
- CC(=O)OCC12C(CCC(C1C=O)(C)C)OC(=O)C34C2C(CC(C3)C(=C)C4O)O
- Molecular Formula
- C22H30O7
- Molecular Weight
- 406.4750
- Inchikey
- SDGHSGBMLDNKAV-QDLLGXJDSA-N
- Inchi
- InChI=1S/C22H30O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h9,13-18,25-26H,1,5-8,10H2,2-4H3/t13-,14+,15-,16+,17-,18-,21+,22+/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@]12[C@H](CCC([C@H]1C=O)(C)C)OC(=O)[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)[C@H]4O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4006
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rabdolasional
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rabdolasional
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rabdolasional
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
粗果香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CU GUO XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Roughfruit Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
粗果香茶菜CU GUO XIANG CHA CAIRoughfruit Rabdosia*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041843
Tcmid
18460
Pub Chem
101654192
Tcmbank
TCMBANKIN046448
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h9,13-18,25-26H,1,5-8,10H2,2-4H3/t13-,14+,15-,16+,17-,18-,21+,22+/m1/s1
Mol Wt
406.4750000000002
Mol Log P
1.400599999999999
In Ch Ikey
SDGHSGBMLDNKAV-QDLLGXJDSA-N
Tcm Name
粗果香茶菜
Tcm Name2
CU GUO XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/18475.mol2
Reference
4067
Num Hdonors
2
Tcm Name En
Roughfruit Rabdosia*
Drug Likeness
0.414
Num Hacceptors
7
Isomeric Smiles
CC(=O)OC[C@@]12[C@H](CCC([C@H]1C=O)(C)C)OC(=O)[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)[C@H]4O)O
Canonical Smiles
CC(=O)OCC12C(CCC(C1C=O)(C)C)OC(=O)C34C2C(CC(C3)C(=C)C4O)O
Molecular Weight
406.5 g/mol
Molecular Formula
C22H30O7
Num Rotatable Bonds
3