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
- 25012
- Core Entity Id
- 30996
- Source Entity Count
- 1
- Preferred Name
- Lungshengenin f
- Name En
- Pubchem Id
- 10624422
- Smiles Canonical
- CC(=O)OC1CC2CC3(C1C4(C(CC3)C(C(C(C4O)OC(=O)C)OC(=O)C)(C)C)C)C(=O)C2=C
- Molecular Formula
- C26H36O8
- Molecular Weight
- 476.5660
- Inchikey
- UDGFJJSRKHOJOL-IVKVTPDQSA-N
- Inchi
- InChI=1S/C26H36O8/c1-12-16-10-17(32-13(2)27)20-25(7)18(8-9-26(20,11-16)21(12)30)24(5,6)23(34-15(4)29)19(22(25)31)33-14(3)28/h16-20,22-23,31H,1,8-11H2,2-7H3/t16-,17+,18-,19+,20+,22+,23+,25-,26-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]4([C@H](CC3)C([C@H]([C@H]([C@@H]4O)OC(=O)C)OC(=O)C)(C)C)C)C(=O)C2=C
- Cas Id
- Ob Score
- Mol Logp
- 2.7500
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lungshengenin F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lungshengenin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lungshengenin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lungshengenin f
Role
preferred
Source
TCMBank
Preferred
Yes
Name
龙胜香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LONG SHENG XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longshen Rabdosia; Longshen Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
龙胜香茶菜LONG SHENG XIANG CHA CAILongshen Rabdosia; Longshen Rabdosia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033722
Npass
NPC161714
Tcmid
13075
Pub Chem
10624422
Tcmbank
TCMBANKIN009957TCMBANKIN053298
Etcm Ingredient
Lungshengenin F
Itcmdb Generated
ITX-INGREDIENT-B5BA998A9C7FITX-INGREDIENT-63B84ACACD82
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H36O8/c1-12-16-10-17(32-13(2)27)20-25(7)18(8-9-26(20,11-16)21(12)30)24(5,6)23(34-15(4)29)19(22(25)31)33-14(3)28/h16-20,22-23,31H,1,8-11H2,2-7H3/t16-,17+,18-,19+,20+,22+,23+,25-,26-/m1/s1
Mol Wt
476.5660000000004
Smiles
CC(=O)OC1CC2CC3(C1C4(C(CC3)C(C(C(C4O)OC(=O)C)OC(=O)C)(C)C)C)C(=O)C2=C
Mol Log P
2.750000000000001
In Ch Ikey
UDGFJJSRKHOJOL-IVKVTPDQSA-N
Tcm Name
龙胜香茶菜
Tcm Name2
LONG SHENG XIANG CHA CAI
Mol2 Path
/TCM_database/2003_3d_all/4998.mol2
Reference
690, 4067
Num Hdonors
1
Tcm Name En
Longshen Rabdosia; Longshen Rabdosia
Drug Likeness
0.376
Num Hacceptors
8
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]4([C@H](CC3)C([C@H]([C@H]([C@@H]4O)OC(=O)C)OC(=O)C)(C)C)C)C(=O)C2=C
Canonical Smiles
CC(=O)OC1CC2CC3(C1C4(C(CC3)C(C(C(C4O)OC(=O)C)OC(=O)C)(C)C)C)C(=O)C2=C
Molecular Weight
476.240
Molecular Weight
476.6 g/mol
Molecular Formula
C26H36O8
Molecular Formula
C26H36O8
Molecular Formula
C26H36O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.517
Quantitative Estimate Of Drug Likeness（Qed）
0.376