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
- 24849
- Core Entity Id
- 30815
- Source Entity Count
- 1
- Preferred Name
- Longiside b
- Name En
- Pubchem Id
- 102464034
- Smiles Canonical
- CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CC=C3C2)C)C(C)CCC(CC)C(C)C)C)C)O)O)O
- Molecular Formula
- C52H92O7
- Molecular Weight
- 829.3010
- Inchikey
- NKMLRKYJLCQLKY-DLBGXOSRSA-N
- Inchi
- InChI=1S/C52H92O7/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-45(53)57-35-44-46(54)47(55)48(56)49(59-44)58-40-28-31-50(6)39(34-40)26-27-43-42(50)30-33-51(7)41(29-32-52(43,51)8)37(5)24-25-38(10-2)36(3)4/h26,36-38,40-44,46-49,54-56H,9-25,27-35H2,1-8H3/t37-,38?,40+,41-,42+,43-,44-,46-,47+,48-,49+,50+,51-,52+/m1/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@]5([C@@H]4CC=C3C2)C)[C@H](C)CCC(CC)C(C)C)C)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 12.2713
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 24
- Drug Likeness
- 0.0510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Longiside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Longiside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Longiside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
欧薄荷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
OU BO HE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Horse Mint
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
欧薄荷OU BO HEHorse Mint
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033527
Tcmid
12973
Pub Chem
102464034
Tcmbank
TCMBANKIN041641
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C52H92O7/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-45(53)57-35-44-46(54)47(55)48(56)49(59-44)58-40-28-31-50(6)39(34-40)26-27-43-42(50)30-33-51(7)41(29-32-52(43,51)8)37(5)24-25-38(10-2)36(3)4/h26,36-38,40-44,46-49,54-56H,9-25,27-35H2,1-8H3/t37-,38?,40+,41-,42+,43-,44-,46-,47+,48-,49+,50+,51-,52+/m1/s1
Mol Wt
829.3009999999999
Mol Log P
12.27129999999998
In Ch Ikey
NKMLRKYJLCQLKY-DLBGXOSRSA-N
Tcm Name
欧薄荷
Tcm Name2
OU BO HE
Mol2 Path
/TCM_database/2007_3d_all/12979.mol2
Reference
2012
Num Hdonors
3
Tcm Name En
Horse Mint
Drug Likeness
0.051
Num Hacceptors
7
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@]5([C@@H]4CC=C3C2)C)[C@H](C)CCC(CC)C(C)C)C)C)O)O)O
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CC=C3C2)C)C(C)CCC(CC)C(C)C)C)C)O)O)O
Molecular Weight
829.3 g/mol
Molecular Formula
C52H92O7
Num Rotatable Bonds
24