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: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25069
- Core Entity Id
- 31058
- Source Entity Count
- 1
- Preferred Name
- Lushanrubescinsin c
- Name En
- Pubchem Id
- 10792035
- Smiles Canonical
- [C@@]1([H])(OC(C([H])([H])[H])=O)C([H])([H])[C@@](C([H])([H])[H])([C@@]2([H])[C@]3(C([H])([H])[C@]([H])(C(=C([H])[H])C3=O)C([H])([H])[C@]2([H])OC(C([H])([H])[H])=O)C([H])([H])[C@]4([H])OC(=O)C([H])([H ])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]
- Molecular Formula
- C28H38O9
- Molecular Weight
- 518.6030
- Inchikey
- ACEINLBBVANKBR-YJPIXGPWSA-N
- Inchi
- InChI=1S/C28H38O9/c1-13-18-9-19(34-14(2)29)23-27(8)11-21(36-16(4)31)25(37-17(5)32)26(6,7)22(27)20(35-15(3)30)12-28(23,10-18)24(13)33/h18-23,25H,1,9-12H2,2-8H3/t18-,19+,20+,21+,22-,23+,25+,27-,28+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(C[C@@H]([C@@H](C([C@H]4[C@H](C3)OC(=O)C)(C)C)OC(=O)C)OC(=O)C)C)C(=O)C2=C
- Cas Id
- Ob Score
- Mol Logp
- 3.3208
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lushanrubescinsin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lushanrubescinsin C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lushanrubescinsin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lushanrubescinsin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lushanrubescinsin c
Role
preferred
Source
HERB_v2
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
Name
lushanrubescensin c
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
龙胜香茶菜LONG SHENG XIANG CHA CAILongshen Rabdosialushanrubescensin c
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033788
Npass
NPC126354
Tcmid
1311125554
Sym Map
SMIT25131
Pub Chem
10792035
Tcmbank
TCMBANKIN044875TCMBANKIN059022
Etcm Ingredient
Lushanrubescinsin C
Itcmdb Generated
ITX-INGREDIENT-7B698A7DBDDFITX-INGREDIENT-B263D2620AA6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C28H38O9/c1-13-18-9-19(34-14(2)29)23-27(8)11-21(36-16(4)31)25(37-17(5)32)26(6,7)22(27)20(35-15(3)30)12-28(23,10-18)24(13)33/h18-23,25H,1,9-12H2,2-8H3/t18-,19+,20+,21+,22-,23+,25+,27-,28+/m1/s1
Mol Wt
518.6030000000004
Smiles
[C@@]1([H])(OC(C([H])([H])[H])=O)C([H])([H])[C@@](C([H])([H])[H])([C@@]2([H])[C@]3(C([H])([H])[C@]([H])(C(=C([H])[H])C3=O)C([H])([H])[C@]2([H])OC(C([H])([H])[H])=O)C([H])([H])[C@]4([H])OC(=O)C([H])([H
])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]
Mol Log P
3.320800000000002
Version
v2
In Ch Ikey
ACEINLBBVANKBR-YJPIXGPWSA-N
Suppress
0
Tcm Name
龙胜香茶菜
Tcm Name2
LONG SHENG XIANG CHA CAI
Mol2 Path
/TCM_database/2003_3d_all/5009.mol2
Reference
690
Num Hdonors
0
Tcm Name En
Longshen Rabdosia
Drug Likeness
0.313
Num Hacceptors
9
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(C[C@@H]([C@@H](C([C@H]4[C@H](C3)OC(=O)C)(C)C)OC(=O)C)OC(=O)C)C)C(=O)C2=C
Canonical Smiles
CC(=O)OC1CC2CC3(C1C4(CC(C(C(C4C(C3)OC(=O)C)(C)C)OC(=O)C)OC(=O)C)C)C(=O)C2=C
Molecular Weight
518.250
Molecular Weight
518.6 g/mol
Molecular Formula
C28H38O9
Molecular Formula
C28H38O9
Molecular Formula
C28H38O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.414
Quantitative Estimate Of Drug Likeness（Qed）
0.313