Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24396
- Core Entity Id
- 30305
- Source Entity Count
- 1
- Preferred Name
- Leosibiricin
- Name En
- Pubchem Id
- 101685535
- Smiles Canonical
- CC(=O)OC1(C(=O)C2C3C(CCCC3(C14CCC5(O4)COC=C5)C)(C(=O)O2)C)C
- Molecular Formula
- C22H28O7
- Molecular Weight
- 404.4590
- Inchikey
- NEDHMGGDODFBIE-VAWBSJBYSA-N
- Inchi
- InChI=1S/C22H28O7/c1-13(23)28-20(4)16(24)14-15-18(2,17(25)27-14)6-5-7-19(15,3)22(20)9-8-21(29-22)10-11-26-12-21/h10-11,14-15H,5-9,12H2,1-4H3/t14-,15-,18-,19-,20-,21+,22+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@]1(C(=O)[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@]5(O4)COC=C5)C)(C(=O)O2)C)C
- Cas Id
- 86575-85-1
- Ob Score
- 25.2610
- Mol Logp
- 2.4609
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leosibiricin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Leosibiricin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-leosibiricin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-leosibiricin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Leosibiricin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leosibiricin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
波斯益母草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO SI YI MU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Persia Motherwort*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Leosibiricin波斯益母草BO SI YI MU CAOPersia Motherwort*
Cross References
Trusted external identifiers retained for this final record.
Cas
86575-85-1
Herb
HBIN032926HBIN032927
Npass
NPC116230
Tcmid
1265812659
Tcmsp
MOL001438
Sym Map
SMIT03862
Pub Chem
101685535101944737
Tcmbank
TCMBANKIN045292TCMBANKIN046984
Etcm Ingredient
(+)-LeosibiricinLeosibiricin
Itcmdb Generated
ITX-INGREDIENT-58E172F62D2DITX-INGREDIENT-B619B53380C6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H28O7/c1-13(23)28-20(4)16(24)14-15-18(2,17(25)27-14)6-5-7-19(15,3)22(20)9-8-21(29-22)10-11-26-12-21/h10-11,14-15H,5-9,12H2,1-4H3/t14-,15-,18-,19-,20-,21+,22+/m0/s1InChI=1S/C22H28O7/c1-13(23)28-20(4)16(24)14-15-18(2,17(25)27-14)6-5-7-19(15,3)22(20)9-8-21(29-22)10-11-26-12-21/h10-11,14-15H,5-9,12H2,1-4H3/t14-,15-,18-,19-,20-,21+,22-/m0/s1
Mol Wt
404.4590000000001
Cas Id
86575-85-1
Smiles
CC(=O)OC1(C(=O)C2C3C(CCCC3(C14CCC5(O4)COC=C5)C)(C(=O)O2)C)C
Mol Log P
2.460900000000001
Version
v1,v2
In Ch Ikey
NEDHMGGDODFBIE-VAWBSJBYSA-NNEDHMGGDODFBIE-VNWXRZPYSA-N
Ob Score
25.2609686625.26096925.261
Suppress
0
Tcm Name
波斯益母草
Tcm Name2
BO SI YI MU CAO
Mol2 Path
/TCM_database/2007_3d_all/12663.mol2/TCM_database/2007_3d_all/12664.mol2
Reference
2499660
Num Hdonors
0
Tcm Name En
Persia Motherwort*
Drug Likeness
0.62
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@]1(C(=O)[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@]5(O4)COC=C5)C)(C(=O)O2)C)CCC(=O)O[C@]1(C(=O)[C@@H]2[C@H]3[C@](CCC[C@@]3([C@]14CC[C@]5(O4)COC=C5)C)(C(=O)O2)C)C
Molecule Weight
404.5
Canonical Smiles
CC(=O)OC1(C(=O)C2C3C(CCCC3(C14CCC5(O4)COC=C5)C)(C(=O)O2)C)C
Molecular Weight
404.180
Molecular Weight
404.45404.5 g/mol
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.7500.852
Quantitative Estimate Of Drug Likeness（Qed）
0.620