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
- 35112
- Core Entity Id
- 42214
- Source Entity Count
- 1
- Preferred Name
- Thalmineline
- Name En
- Pubchem Id
- 154804611
- Smiles Canonical
- CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C(=C7CCN6C)O)OC)OC)OC)OC
- Molecular Formula
- C42H50N2O10
- Molecular Weight
- 742.8660
- Inchikey
- NKUARQOCOZDNAS-VMPREFPWSA-N
- Inchi
- InChI=1S/C42H50N2O10/c1-43-13-11-24-27(20-35(49-6)40(51-8)38(24)45)28(43)16-23-18-31(46-3)33(48-5)21-30(23)54-34-17-22-15-29-36-25(12-14-44(29)2)39(50-7)42(53-10)41(52-9)37(36)26(22)19-32(34)47-4/h17-21,28-29,45H,11-16H2,1-10H3/t28-,29-/m0/s1
- Isomeric Smiles
- CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C(=C7CCN6C)O)OC)OC)OC)OC
- Cas Id
- 28328-00-9
- Ob Score
- 16.7877
- Mol Logp
- 6.7771
- Num H Donors
- 1
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thalmineline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Thalmineline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thalmineline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Thalmineline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thalmineline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
峨嵋唐松草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
E MEI TANG SONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Omei Meadowrue
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
28328-00-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
28328-00-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763165
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763165
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
峨嵋唐松草E MEI TANG SONG CAOOmei Meadowrue28328-00-9AKOS040763165
Cross References
Trusted external identifiers retained for this final record.
Cas
28328-00-9
Herb
HBIN046222
Tcmid
21249
Tcmsp
MOL008828
Sym Map
SMIT10050
Pub Chem
154804611
Tcmbank
TCMBANKIN037396
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C42H50N2O10/c1-43-13-11-24-27(20-35(49-6)40(51-8)38(24)45)28(43)16-23-18-31(46-3)33(48-5)21-30(23)54-34-17-22-15-29-36-25(12-14-44(29)2)39(50-7)42(53-10)41(52-9)37(36)26(22)19-32(34)47-4/h17-21,28-29,45H,11-16H2,1-10H3/t28-,29-/m0/s1
Mol Wt
742.8660000000001
Cas Id
28328-00-9
Mol Log P
6.777100000000009
Version
v1,v2
In Ch Ikey
NKUARQOCOZDNAS-VMPREFPWSA-N
Ob Score
16.7876536316.78765416.788
Suppress
0
Tcm Name
峨嵋唐松草
Tcm Name2
E MEI TANG SONG CAO
Mol2 Path
/TCM_database/2007_3d_all/21265.mol2
Reference
660
Num Hdonors
1
Tcm Name En
Omei Meadowrue
Drug Likeness
0.165
Num Hacceptors
12
Isomeric Smiles
CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C(=C7CCN6C)O)OC)OC)OC)OC
Molecule Weight
742.94
Canonical Smiles
CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C(=C7CCN6C)O)OC)OC)OC)OC
Herb Alias Names
28328-00-9AKOS040763165
Molecular Weight
742.85
Molecular Formula
C42H50N2O10
Num Rotatable Bonds
12