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
- 10858
- Core Entity Id
- 15231
- Source Entity Count
- 1
- Preferred Name
- Anhydrohirundigenin monothevetoside
- Name En
- Pubchem Id
- 126571115
- Smiles Canonical
- CCNCC(=CC(=CC)C1=NC2=C(C=C1)NNC2=C3C=C4C(=N3)C=CN=C4C5=CC(=CC(=C5)F)OC)C=C
- Molecular Formula
- C30H29FN6O
- Molecular Weight
- 508.6010
- Inchikey
- ICOJYNPVINKPEE-DRHAAJGFSA-N
- Inchi
- InChI=1S/C30H29FN6O/c1-5-18(17-32-7-3)12-19(6-2)24-8-9-26-29(35-24)30(37-36-26)27-16-23-25(34-27)10-11-33-28(23)20-13-21(31)15-22(14-20)38-4/h5-6,8-16,32,36-37H,1,7,17H2,2-4H3/b18-12+,19-6+,30-27-
- Isomeric Smiles
- CCNC/C(=C/C(=C\C)/C1=NC\2=C(C=C1)NN/C2=C\3/C=C4C(=N3)C=CN=C4C5=CC(=CC(=C5)F)OC)/C=C
- Cas Id
- Ob Score
- Mol Logp
- 4.1291
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anhydrohirundigenin monothevetoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Anhydrohirundigenin monothevetoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anhydrohirundigenin monothevetoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
anhydrohirundigenin mono-thevetoside
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
Aliases
Additional names normalized into the restored final schema.
anhydrohirundigenin mono-thevetoside柳叶白前LIU YE BAI QIANWillowleaf Swallowwort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016162
Tcmid
1272
Pub Chem
126571115
Tcmbank
TCMBANKIN040397
Etcm Ingredient
anhydrohirundigenin mono-thevetoside
Itcmdb Generated
ITX-INGREDIENT-99FE2E6E7BAB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H29FN6O/c1-5-18(17-32-7-3)12-19(6-2)24-8-9-26-29(35-24)30(37-36-26)27-16-23-25(34-27)10-11-33-28(23)20-13-21(31)15-22(14-20)38-4/h5-6,8-16,32,36-37H,1,7,17H2,2-4H3/b18-12+,19-6+,30-27-
Mol Wt
508.6010000000003
Mol Log P
4.129100000000002
In Ch Ikey
ICOJYNPVINKPEE-DRHAAJGFSA-N
Tcm Name
柳叶白前
Tcm Name2
LIU YE BAI QIAN
Mol2 Path
/TCM_database/2007_3d_all/01272.mol2
Reference
4077
Num Hdonors
3
Tcm Name En
Willowleaf Swallowwort
Drug Likeness
0.397
Num Hacceptors
7
Isomeric Smiles
CCNC/C(=C/C(=C\C)/C1=NC\2=C(C=C1)NN/C2=C\3/C=C4C(=N3)C=CN=C4C5=CC(=CC(=C5)F)OC)/C=C
Canonical Smiles
CCNCC(=CC(=CC)C1=NC2=C(C=C1)NNC2=C3C=C4C(=N3)C=CN=C4C5=CC(=CC(=C5)F)OC)C=C
Molecular Weight
504.270
Molecular Formula
C28H40O8
Molecular Formula
C30H29FN6O
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.350
Quantitative Estimate Of Drug Likeness（Qed）
0.567