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
- 27512
- Core Entity Id
- 33766
- Source Entity Count
- 1
- Preferred Name
- Nervosanin a
- Name En
- Pubchem Id
- 70698018
- Smiles Canonical
- CC1(CCC(C23C1C(C(C45C2CCC(C4)C(C5=O)COC)(OC3)O)O)O)C
- Molecular Formula
- C21H32O6
- Molecular Weight
- 380.4810
- Inchikey
- NHFCLVQJGBUOLF-SSTJTVCQSA-N
- Inchi
- InChI=1S/C21H32O6/c1-18(2)7-6-14(22)19-10-27-21(25,17(24)15(18)19)20-8-11(4-5-13(19)20)12(9-26-3)16(20)23/h11-15,17,22,24-25H,4-10H2,1-3H3/t11-,12+,13-,14-,15+,17-,19+,20-,21+/m0/s1
- Isomeric Smiles
- CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@@H](C4)[C@H](C5=O)COC)(OC3)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.1112
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nervosanin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nervosanin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nervosanin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
西安麦香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAN MAI XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Veined Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEBI:67681
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67681
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4169818
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4169818
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27136153
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27136153
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
西安麦香茶菜XIAN MAI XIANG CHA CAIVeined RabdosiaCHEBI:67681CHEMBL4169818Q27136153
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036814
Npass
NPC321423
Tcmid
15499
Pub Chem
70698018
Tcmbank
TCMBANKIN037748
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H32O6/c1-18(2)7-6-14(22)19-10-27-21(25,17(24)15(18)19)20-8-11(4-5-13(19)20)12(9-26-3)16(20)23/h11-15,17,22,24-25H,4-10H2,1-3H3/t11-,12+,13-,14-,15+,17-,19+,20-,21+/m0/s1
Mol Wt
380.4810000000001
Mol Log P
1.1112
In Ch Ikey
NHFCLVQJGBUOLF-SSTJTVCQSA-N
Tcm Name
西安麦香茶菜
Tcm Name2
XIAN MAI XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/15508.mol2
Reference
4067
Num Hdonors
3
Tcm Name En
Veined Rabdosia
Drug Likeness
0.664
Num Hacceptors
6
Isomeric Smiles
CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@@H](C4)[C@H](C5=O)COC)(OC3)O)O)O)C
Canonical Smiles
CC1(CCC(C23C1C(C(C45C2CCC(C4)C(C5=O)COC)(OC3)O)O)O)C
Herb Alias Names
CHEMBL4169818CHEBI:67681Q27136153
Molecular Weight
380.5 g/mol
Molecular Formula
C21H32O6
Num Rotatable Bonds
2