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
- 10857
- Core Entity Id
- 15230
- Source Entity Count
- 1
- Preferred Name
- Anhydrohirundigenin
- Name En
- Pubchem Id
- 102060418
- Smiles Canonical
- CC12CCC(CC1=CCC3=C4C5(CCC23)COC6(C5C(O4)CO6)C)O
- Molecular Formula
- C21H28O4
- Molecular Weight
- 344.4510
- Inchikey
- VSXJBZJIZDSPFF-JGQRDLFRSA-N
- Inchi
- InChI=1S/C21H28O4/c1-19-7-5-13(22)9-12(19)3-4-14-15(19)6-8-21-11-24-20(2)17(21)16(10-23-20)25-18(14)21/h3,13,15-17,22H,4-11H2,1-2H3/t13-,15-,16+,17+,19-,20+,21-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](CC1=CCC3=C4[C@@]5(CC[C@H]23)CO[C@@]6([C@H]5[C@H](O4)CO6)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3097
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anhydrohirundigenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anhydrohirundigenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Anhydrohirundigenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
anhydrohirundigenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
柳叶白前
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIU YE BAI QIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Willowleaf Swallowwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
NS00093739
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00093739
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
柳叶白前LIU YE BAI QIANWillowleaf SwallowwortNS00093739
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016161
Npass
NPC5555
Tcmid
1271
Pub Chem
102060418
Tcmbank
TCMBANKIN050300
Etcm Ingredient
anhydrohirundigenin
Itcmdb Generated
ITX-INGREDIENT-CB9F4FFA91B2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H28O4/c1-19-7-5-13(22)9-12(19)3-4-14-15(19)6-8-21-11-24-20(2)17(21)16(10-23-20)25-18(14)21/h3,13,15-17,22H,4-11H2,1-2H3/t13-,15-,16+,17+,19-,20+,21-/m0/s1
Mol Wt
344.4510000000001
Mol Log P
3.309700000000003
In Ch Ikey
VSXJBZJIZDSPFF-JGQRDLFRSA-N
Tcm Name
柳叶白前
Tcm Name2
LIU YE BAI QIAN
Mol2 Path
/TCM_database/2007_3d_all/01271.mol2
Reference
4077
Num Hdonors
1
Tcm Name En
Willowleaf Swallowwort
Drug Likeness
0.685
Num Hacceptors
4
Isomeric Smiles
C[C@]12CC[C@@H](CC1=CCC3=C4[C@@]5(CC[C@H]23)CO[C@@]6([C@H]5[C@H](O4)CO6)C)O
Canonical Smiles
CC12CCC(CC1=CCC3=C4C5(CCC23)COC6(C5C(O4)CO6)C)O
Herb Alias Names
NS00093739
Molecular Weight
344.200
Molecular Weight
344.4 g/mol
Molecular Formula
C21H28O4
Molecular Formula
C21H28O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.874
Quantitative Estimate Of Drug Likeness（Qed）
0.685