Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22148
- Core Entity Id
- 27802
- Source Entity Count
- 1
- Preferred Name
- Inflexusin
- Name En
- Pubchem Id
- 101249035
- Smiles Canonical
- CC(=O)OCC1C(CCC(C12COC(=O)C34C2C(CC(C3)C(=C)C4OC(=O)C)OC(=O)C)OC(=O)C)(C)C
- Molecular Formula
- C28H38O10
- Molecular Weight
- 534.6020
- Inchikey
- JWCMFGSMZWWYAM-LUVSPTOYSA-N
- Inchi
- InChI=1S/C28H38O10/c1-14-19-10-20(36-16(3)30)23-27(11-19,24(14)38-18(5)32)25(33)35-13-28(23)21(12-34-15(2)29)26(6,7)9-8-22(28)37-17(4)31/h19-24H,1,8-13H2,2-7H3/t19-,20-,21-,22+,23-,24-,27+,28-/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@H]1[C@]2(COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)[C@H]4OC(=O)C)OC(=O)C)[C@H](CCC1(C)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.9064
- Num H Donors
- 0
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Inflexusin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Inflexusin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Inflexusin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Inflexusin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鲁山香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU SHAN XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lushan Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Rabdosinate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
毛叶香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO YE XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
鲁山香茶菜LU SHAN XIANG CHA CAILushan Rabdosia*Rabdosinate毛叶香茶菜MAO YE XIANG CHA CAIJapanese Rabdosia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030158HBIN041866
Npass
NPC215349NPC123974
Tcmid
1105318482
Pub Chem
101249035102041673
Tcmbank
TCMBANKIN048618TCMBANKIN038512
Etcm Ingredient
InflexusinRabdosinate
Itcmdb Generated
ITX-INGREDIENT-06B01EBAA860ITX-INGREDIENT-13296CFC3230
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H38O10/c1-14-19-10-20(36-16(3)30)23-27(11-19,24(14)38-18(5)32)25(33)35-13-28(23)21(12-34-15(2)29)26(6,7)9-8-22(28)37-17(4)31/h19-24H,1,8-13H2,2-7H3/t19-,20-,21-,22+,23-,24-,27+,28-/m1/s1
Mol Wt
534.6020000000004
Mol Log P
2.906400000000001
In Ch Ikey
JWCMFGSMZWWYAM-LUVSPTOYSA-N
Tcm Name
鲁山香茶菜
Tcm Name2
LU SHAN XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/11055.mol2
Reference
4067, 4353
Num Hdonors
0
Tcm Name En
Lushan Rabdosia*
Drug Likeness
0.295
Num Hacceptors
10
Isomeric Smiles
CC(=O)OC[C@H]1[C@]2(COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)[C@H]4OC(=O)C)OC(=O)C)[C@H](CCC1(C)C)OC(=O)C
Canonical Smiles
CC(=O)OCC1C(CCC(C12COC(=O)C34C2C(CC(C3)C(=C)C4OC(=O)C)OC(=O)C)OC(=O)C)(C)C
Molecular Weight
534.250
Molecular Weight
534.6 g/mol
Molecular Formula
C28H38O10
Molecular Formula
C28H38O10
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.309
Quantitative Estimate Of Drug Likeness（Qed）
0.295