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
- 24376
- Core Entity Id
- 30282
- Source Entity Count
- 1
- Preferred Name
- Leonubiastrin
- Name En
- Pubchem Id
- 133562220
- Smiles Canonical
- CC(C)C1=CC2=C(C(=C1)O)C3(C=CC(=O)C(C3C(C2O)OC(=O)C)(C)C(=O)OC)C
- Molecular Formula
- C23H28O7
- Molecular Weight
- 416.4700
- Inchikey
- ROWKODQLOIEBHL-MXHWVDEXSA-N
- Inchi
- InChI=1S/C23H28O7/c1-11(2)13-9-14-17(15(25)10-13)22(4)8-7-16(26)23(5,21(28)29-6)20(22)19(18(14)27)30-12(3)24/h7-11,18-20,25,27H,1-6H3/t18-,19+,20?,22+,23-/m0/s1
- Isomeric Smiles
- CC(C)C1=CC2=C(C(=C1)O)[C@]3(C=CC(=O)[C@](C3[C@@H]([C@H]2O)OC(=O)C)(C)C(=O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 2.6864
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leonubiastrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leonubiastrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leonubiastrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Leonubiastrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
细叶益母草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI YE YI MU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siberian Motherwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
211686-25-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
211686-25-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735353
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735353
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385132-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385132-01
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
细叶益母草XI YE YI MU CAOSiberian Motherwort211686-25-8AKOS040735353NCGC00385132-01
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032902
Tcmid
12640
Pub Chem
13356222057509427
Tcmbank
TCMBANKIN048372
Etcm Ingredient
Leonubiastrin
Itcmdb Generated
ITX-INGREDIENT-4A7BF86AC3B5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H28O7/c1-11(2)13-9-14-17(15(25)10-13)22(4)8-7-16(26)23(5,21(28)29-6)20(22)19(18(14)27)30-12(3)24/h7-11,18-20,25,27H,1-6H3/t18-,19+,20?,22+,23-/m0/s1
Mol Wt
416.4700000000002
Mol Log P
2.686400000000001
In Ch Ikey
ROWKODQLOIEBHL-MXHWVDEXSA-N
Tcm Name
细叶益母草
Tcm Name2
XI YE YI MU CAO
Mol2 Path
/TCM_database/2007_3d_all/12645.mol2
Reference
2499
Num Hdonors
2
Tcm Name En
Siberian Motherwort
Drug Likeness
0.576
Num Hacceptors
7
Isomeric Smiles
CC(C)C1=CC2=C(C(=C1)O)[C@]3(C=CC(=O)[C@](C3[C@@H]([C@H]2O)OC(=O)C)(C)C(=O)OC)C
Canonical Smiles
CC(C)C1=CC2=C(C(=C1)O)C3(C=CC(=O)C(C3C(C2O)OC(=O)C)(C)C(=O)OC)C
Herb Alias Names
211686-25-8AKOS040735353NCGC00385132-01
Molecular Weight
416.180
Molecular Weight
416.5 g/mol
Molecular Formula
C23H28O7
Molecular Formula
C23H28O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.926
Quantitative Estimate Of Drug Likeness（Qed）
0.576