Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31888
- Core Entity Id
- 38635
- Source Entity Count
- 1
- Preferred Name
- Rhodomolleiniii
- Name En
- Pubchem Id
- 11201193
- Smiles Canonical
- [C@]12([H])[C@@](O[H])(C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H])[C@]([H])(OC(C([H])([H])[H])=O)C([H])([H])[C@@]3([C@]([H])(O[H])[C@]([H])([C@@](O[H])(C([H])([H])[H])C3([H])[H])C ([H])([H])C4([H])[H])[C@]4([H])[C@]2(O[H])C([H])([H])[H]
- Molecular Formula
- C22H36O8
- Molecular Weight
- 428.5220
- Inchikey
- VNEMCNXMJWNLDK-UUEDXLEJSA-N
- Inchi
- InChI=1S/C22H36O8/c1-10(23)30-13-8-21-9-19(4,27)11(16(21)25)6-7-12(21)20(5,28)15-14(24)17(26)18(2,3)22(13,15)29/h11-17,24-29H,6-9H2,1-5H3/t11-,12+,13-,14-,15+,16-,17+,19-,20-,21+,22-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H]([C@@H]4O)O)(C)C)O)(C)O)(C)O
- Cas Id
- Ob Score
- 27.8766
- Mol Logp
- -0.2901
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rhodomollein III
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rhodomollein III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rhodomolleiniii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rhodomolleiniii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rhodomolleiniii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
闹羊花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NAO YANG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese AzaIea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL4171342
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4171342
Role
alias
Source
HERB_v2
Preferred
No
Name
Rhodomollein XI
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rhodomollein Xi
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
rhodomollein xi
Role
preferred
Source
TCMBank
Preferred
Yes
Name
rhodomollein xi;rhodomolleinIII
Role
preferred
Source
TCMBank
Preferred
Yes
Name
rhodomollein iii
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Rhodomollein III闹羊花NAO YANG HUAChinese AzaIeaCHEMBL4171342Rhodomollein XIrhodomollein xi;rhodomolleinIII
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042263HBIN042266
Npass
NPC238235
Tcmid
1879331915
Tcmsp
MOL005145
Sym Map
SMIT06945SMIT17469
Pub Chem
11201193
Tcmbank
TCMBANKIN018183TCMBANKIN041484TCMBANKIN059012
Etcm Ingredient
Rhodomollein IIIRhodomollein XI
Itcmdb Generated
ITX-INGREDIENT-622C69683F15ITX-INGREDIENT-6CAE0EBDD936ITX-INGREDIENT-900F6410315A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H36O8/c1-10(23)30-13-8-21-9-19(4,27)11(16(21)25)6-7-12(21)20(5,28)15-14(24)17(26)18(2,3)22(13,15)29/h11-17,24-29H,6-9H2,1-5H3/t11-,12+,13-,14-,15+,16-,17+,19-,20-,21+,22-/m1/s1
Mol Wt
428.5220000000002
Smiles
[C@]12([H])[C@@](O[H])(C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H])[C@]([H])(OC(C([H])([H])[H])=O)C([H])([H])[C@@]3([C@]([H])(O[H])[C@]([H])([C@@](O[H])(C([H])([H])[H])C3([H])[H])C
([H])([H])C4([H])[H])[C@]4([H])[C@]2(O[H])C([H])([H])[H]
Mol Log P
-0.2901000000000003
Version
v1,v2
In Ch Ikey
VNEMCNXMJWNLDK-UUEDXLEJSA-N
Ob Score
27.8766126227.877
Suppress
0
Tcm Name
闹羊花
Tcm Name2
NAO YANG HUA
Mol2 Path
/TCM_database/2003_3d_all/7336.mol2
Reference
173
Num Hdonors
6
Tcm Name En
Chinese AzaIea
Drug Likeness
0.312
Num Hacceptors
8
Isomeric Smiles
CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H]([C@@H]4O)O)(C)C)O)(C)O)(C)O
Molecule Weight
428.58
Canonical Smiles
CC(=O)OC1CC23CC(C(C2O)CCC3C(C4C1(C(C(C4O)O)(C)C)O)(C)O)(C)O
Herb Alias Names
CHEMBL4171342
Molecular Weight
428.240
Molecular Weight
428.5 g/mol
Molecular Formula
C22H36O8
Molecular Formula
C22H36O8
Molecular Formula
C22H36O8
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.089
Quantitative Estimate Of Drug Likeness（Qed）
0.312