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
- 31885
- Core Entity Id
- 38631
- Source Entity Count
- 1
- Preferred Name
- Rhodomollein i
- Name En
- Pubchem Id
- 101365994
- Smiles Canonical
- CC1(C(C(C2C1(C(CC34CC(C(C3O)CCC4C2=C)(C)O)O)O)O)O)C
- Molecular Formula
- C20H32O6
- Molecular Weight
- 368.4700
- Inchikey
- NXHMKIIWANFGSS-LKPWNPGZSA-N
- Inchi
- InChI=1S/C20H32O6/c1-9-10-5-6-11-15(23)19(10,8-18(11,4)25)7-12(21)20(26)13(9)14(22)16(24)17(20,2)3/h10-16,21-26H,1,5-8H2,2-4H3/t10-,11+,12+,13+,14-,15+,16-,18+,19-,20+/m0/s1
- Isomeric Smiles
- C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H]([C@@H]([C@@H](C4(C)C)O)O)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0557
- Num H Donors
- 6
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rhodomollein I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rhodomollein i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rhodomollein i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
挠痒花子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NAO YANG HUA ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Azalea Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL4576883
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4576883
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00093927
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00093927
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
挠痒花子NAO YANG HUA ZIChinese Azalea FruitCHEMBL4576883NS00093927
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042261
Tcmid
18789
Pub Chem
101365994137171718
Tcmbank
TCMBANKIN045979
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O6/c1-9-10-5-6-11-15(23)19(10,8-18(11,4)25)7-12(21)20(26)13(9)14(22)16(24)17(20,2)3/h10-16,21-26H,1,5-8H2,2-4H3/t10-,11+,12+,13+,14-,15+,16-,18+,19-,20+/m0/s1
Mol Wt
368.4700000000001
Mol Log P
-0.05569999999999969
In Ch Ikey
NXHMKIIWANFGSS-LKPWNPGZSA-N
Tcm Name
挠痒花子
Tcm Name2
NAO YANG HUA ZI
Mol2 Path
/TCM_database/2007_3d_all/18804.mol2
Reference
660
Num Hdonors
6
Tcm Name En
Chinese Azalea Fruit
Drug Likeness
0.333
Num Hacceptors
6
Isomeric Smiles
C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H]([C@@H]([C@@H](C4(C)C)O)O)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O)O
Canonical Smiles
CC1(C(C(C2C1(C(CC34CC(C(C3O)CCC4C2=C)(C)O)O)O)O)O)C
Herb Alias Names
CHEMBL4576883NS00093927
Molecular Weight
368.5 g/mol
Molecular Formula
C20H32O6
Num Rotatable Bonds
0