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
- 25008
- Core Entity Id
- 30992
- Source Entity Count
- 1
- Preferred Name
- Lungshengenin b
- Name En
- Pubchem Id
- 20056110
- Smiles Canonical
- CC(=O)OC1CC2CC3(C1C4(C(C(C(C(C4C(=O)C3)(C)C)OC(=O)C)OC(=O)C)O)C)C(C2=C)OC(=O)C
- Molecular Formula
- C28H38O10
- Molecular Weight
- 534.6020
- Inchikey
- CXQSBKKFTCJQCK-NLLYWUAQSA-N
- Inchi
- InChI=1S/C28H38O10/c1-12-17-9-19(35-13(2)29)22-27(8)21(18(33)11-28(22,10-17)24(12)37-15(4)31)26(6,7)25(38-16(5)32)20(23(27)34)36-14(3)30/h17,19-25,34H,1,9-11H2,2-8H3/t17-,19+,20+,21-,22+,23+,24-,25+,27-,28+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H]([C@@H]([C@@H](C([C@H]4C(=O)C3)(C)C)OC(=O)C)OC(=O)C)O)C)[C@@H](C2=C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.2916
- Num H Donors
- 1
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lungshengenin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lungshengenin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lungshengenin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lungshengenin b
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
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
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033718
Tcmid
13071
Pub Chem
20056110
Tcmbank
TCMBANKIN028065TCMBANKIN053297
Etcm Ingredient
Lungshengenin B
Itcmdb Generated
ITX-INGREDIENT-CE62D5EBF7FEITX-INGREDIENT-0972CA252219
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H38O10/c1-12-17-9-19(35-13(2)29)22-27(8)21(18(33)11-28(22,10-17)24(12)37-15(4)31)26(6,7)25(38-16(5)32)20(23(27)34)36-14(3)30/h17,19-25,34H,1,9-11H2,2-8H3/t17-,19+,20+,21-,22+,23+,24-,25+,27-,28+/m1/s1
Mol Wt
534.6020000000003
Smiles
CC(=O)OC1CC2CC3(C1C4(C(C(C(C(C4C(=O)C3)(C)C)OC(=O)C)OC(=O)C)O)C)C(C2=C)OC(=O)C
Mol Log P
2.2916
In Ch Ikey
CXQSBKKFTCJQCK-NLLYWUAQSA-N
Tcm Name
龙胜香茶菜
Tcm Name2
LONG SHENG XIANG CHA CAI
Mol2 Path
/TCM_database/2003_3d_all/4994.mol2
Reference
690, 4067
Num Hdonors
1
Tcm Name En
Longshen Rabdosia
Drug Likeness
0.324
Num Hacceptors
10
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H]([C@@H]([C@@H](C([C@H]4C(=O)C3)(C)C)OC(=O)C)OC(=O)C)O)C)[C@@H](C2=C)OC(=O)C
Canonical Smiles
CC(=O)OC1CC2CC3(C1C4(C(C(C(C(C4C(=O)C3)(C)C)OC(=O)C)OC(=O)C)O)C)C(C2=C)OC(=O)C
Molecular Weight
534.250
Molecular Weight
534.6 g/mol
Molecular Formula
C28H38O10
Molecular Formula
C28H38O10
Molecular Formula
C28H38O10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.428
Quantitative Estimate Of Drug Likeness（Qed）
0.324