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
- 31522
- Core Entity Id
- 38225
- Source Entity Count
- 1
- Preferred Name
- Rabdoinflexin a
- Name En
- Pubchem Id
- 101826465
- Smiles Canonical
- CC12CCC(C3(C1CC(C45C3CCC(C4O)C(=C)C5=O)O)C(OC2)O)O
- Molecular Formula
- C20H28O6
- Molecular Weight
- 364.4380
- Inchikey
- TWDVUSKDRMWIQN-FRHPMYDISA-N
- Inchi
- InChI=1S/C20H28O6/c1-9-10-3-4-11-19-12(7-14(22)20(11,15(9)23)16(10)24)18(2,6-5-13(19)21)8-26-17(19)25/h10-14,16-17,21-22,24-25H,1,3-8H2,2H3/t10-,11-,12+,13-,14+,16+,17-,18-,19+,20-/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]([C@@]3([C@@H]1C[C@H]([C@]45[C@H]3CC[C@H]([C@H]4O)C(=C)C5=O)O)[C@H](OC2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.3756
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rabdoinflexin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rabdoinflexin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rabdoinflexin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rabdoinflexin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
内折香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NEI ZHE XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Inflexed Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
内折香茶菜NEI ZHE XIANG CHA CAIInflexed Rabdosia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041832
Tcmid
18449
Pub Chem
101826465
Tcmbank
TCMBANKIN038723
Etcm Ingredient
Rabdoinflexin A
Itcmdb Generated
ITX-INGREDIENT-0D781F1CB2B8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O6/c1-9-10-3-4-11-19-12(7-14(22)20(11,15(9)23)16(10)24)18(2,6-5-13(19)21)8-26-17(19)25/h10-14,16-17,21-22,24-25H,1,3-8H2,2H3/t10-,11-,12+,13-,14+,16+,17-,18-,19+,20-/m0/s1
Mol Wt
364.438
Mol Log P
0.3756
In Ch Ikey
TWDVUSKDRMWIQN-FRHPMYDISA-N
Tcm Name
内折香茶菜
Tcm Name2
NEI ZHE XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/18464.mol2
Reference
4067
Num Hdonors
4
Tcm Name En
Inflexed Rabdosia
Drug Likeness
0.463
Num Hacceptors
6
Isomeric Smiles
C[C@@]12CC[C@@H]([C@@]3([C@@H]1C[C@H]([C@]45[C@H]3CC[C@H]([C@H]4O)C(=C)C5=O)O)[C@H](OC2)O)O
Canonical Smiles
CC12CCC(C3(C1CC(C45C3CCC(C4O)C(=C)C5=O)O)C(OC2)O)O
Molecular Weight
364.190
Molecular Weight
364.4 g/mol
Molecular Formula
C20H28O6
Molecular Formula
C20H28O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.958
Quantitative Estimate Of Drug Likeness（Qed）
0.463