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
- 24397
- Core Entity Id
- 30306
- Source Entity Count
- 1
- Preferred Name
- Leosibirin
- Name En
- Pubchem Id
- 88426745
- Smiles Canonical
- CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCCCO)O)C
- Molecular Formula
- C30H50O5
- Molecular Weight
- 490.7250
- Inchikey
- FZEXGDDBXLBRTD-YVMUMWAASA-N
- Inchi
- InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11?,23-12-/t20-,24-,25?,26-,27?,28?,30-/m1/s1
- Isomeric Smiles
- C[C@H](CCCC(C)(C)O)[C@H]1CCC2[C@@]1(CCCC2=C/C=C\3/C[C@H](C(C(C3=C)O)OCCCO)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.0822
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.3210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leosibirin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Leosibirin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leosibirin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Leosibirin
Role
preferred
Source
HERB_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
104121-92-8
Role
alias
Source
HERB_v2
Preferred
No
Name
104121-92-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL9196372
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9196372
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
细叶益母草XI YE YI MU CAOSiberian Motherwort104121-92-8SCHEMBL9196372
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032928
Tcmid
12660
Pub Chem
88426745
Tcmbank
TCMBANKIN046034
Etcm Ingredient
Leosibirin
Itcmdb Generated
ITX-INGREDIENT-59FA7EA1963F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11?,23-12-/t20-,24-,25?,26-,27?,28?,30-/m1/s1
Mol Wt
490.7250000000003
Mol Log P
5.082200000000007
In Ch Ikey
FZEXGDDBXLBRTD-YVMUMWAASA-N
Tcm Name
细叶益母草
Tcm Name2
XI YE YI MU CAO
Mol2 Path
/TCM_database/2007_3d_all/12665.mol2
Reference
660
Num Hdonors
4
Tcm Name En
Siberian Motherwort
Drug Likeness
0.321
Num Hacceptors
5
Isomeric Smiles
C[C@H](CCCC(C)(C)O)[C@H]1CCC2[C@@]1(CCCC2=C/C=C\3/C[C@H](C(C(C3=C)O)OCCCO)O)C
Canonical Smiles
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCCCO)O)C
Herb Alias Names
104121-92-8SCHEMBL9196372
Molecular Weight
450.230
Molecular Formula
C24H34O8
Molecular Formula
C30H50O5
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.277
Quantitative Estimate Of Drug Likeness（Qed）
0.634