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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24504
- Core Entity Id
- 30426
- Source Entity Count
- 1
- Preferred Name
- Liangshanin f
- Name En
- Pubchem Id
- 57902223
- Smiles Canonical
- COC1=CC2=C(C=C1)C=C(C=C2)N(C3=CC=C(C=C3)C=CC4=CC=C(C=C4)C5=CC=C(S5)C=C(C#N)C(=O)O)C6=CC=C(C=C6)C=CC7=CC=C(C=C7)C8=CC=C(S8)C=C(C(=O)O)[N+]#[C-]
- Molecular Formula
- C55H37N3O5S2
- Molecular Weight
- 884.0510
- Inchikey
- CZARQEJQAVZBAR-GRRLZJBRSA-N
- Inchi
- InChI=1S/C55H37N3O5S2/c1-57-51(55(61)62)34-50-28-30-53(65-50)41-17-9-37(10-18-41)4-6-39-13-23-46(24-14-39)58(47-25-19-43-32-48(63-2)26-20-42(43)31-47)45-21-11-38(12-22-45)5-3-36-7-15-40(16-8-36)52-29-27-49(64-52)33-44(35-56)54(59)60/h3-34H,2H3,(H,59,60)(H,61,62)/b5-3+,6-4+,44-33-,51-34-
- Isomeric Smiles
- COC1=CC2=C(C=C1)C=C(C=C2)N(C3=CC=C(C=C3)/C=C/C4=CC=C(C=C4)C5=CC=C(S5)/C=C(/C#N)\C(=O)O)C6=CC=C(C=C6)/C=C/C7=CC=C(C=C7)C8=CC=C(S8)/C=C(/C(=O)O)\[N+]#[C-]
- Cas Id
- Ob Score
- Mol Logp
- 14.4524
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Liangshanin F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Liangshanin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Liangshanin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
凉山香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIANG SHAN XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Liangshan Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SCHEMBL11988131
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11988131
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
凉山香茶菜LIANG SHAN XIANG CHA CAILiangshan RabdosiaSCHEMBL11988131
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033063
Tcmid
12738
Pub Chem
57902223
Tcmbank
TCMBANKIN042774
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C55H37N3O5S2/c1-57-51(55(61)62)34-50-28-30-53(65-50)41-17-9-37(10-18-41)4-6-39-13-23-46(24-14-39)58(47-25-19-43-32-48(63-2)26-20-42(43)31-47)45-21-11-38(12-22-45)5-3-36-7-15-40(16-8-36)52-29-27-49(64-52)33-44(35-56)54(59)60/h3-34H,2H3,(H,59,60)(H,61,62)/b5-3+,6-4+,44-33-,51-34-
Mol Wt
884.051
Mol Log P
14.45236999999998
In Ch Ikey
CZARQEJQAVZBAR-GRRLZJBRSA-N
Tcm Name
凉山香茶菜
Tcm Name2
LIANG SHAN XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/12744.mol2
Reference
4067
Num Hdonors
2
Tcm Name En
Liangshan Rabdosia
Drug Likeness
0.048
Num Hacceptors
7
Isomeric Smiles
COC1=CC2=C(C=C1)C=C(C=C2)N(C3=CC=C(C=C3)/C=C/C4=CC=C(C=C4)C5=CC=C(S5)/C=C(/C#N)\C(=O)O)C6=CC=C(C=C6)/C=C/C7=CC=C(C=C7)C8=CC=C(S8)/C=C(/C(=O)O)\[N+]#[C-]
Canonical Smiles
COC1=CC2=C(C=C1)C=C(C=C2)N(C3=CC=C(C=C3)C=CC4=CC=C(C=C4)C5=CC=C(S5)C=C(C#N)C(=O)O)C6=CC=C(C=C6)C=CC7=CC=C(C=C7)C8=CC=C(S8)C=C(C(=O)O)[N+]#[C-]
Herb Alias Names
SCHEMBL11988131
Molecular Formula
C55H37N3O5S2
Num Rotatable Bonds
14