Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21922
- Core Entity Id
- 27551
- Source Entity Count
- 1
- Preferred Name
- Hypopurin c
- Name En
- Pubchem Id
- 11221552
- Smiles Canonical
- CC12CCCC34C1C=CC(C3CC(=O)C5=COC=C5)(OC4OC2=O)C
- Molecular Formula
- C20H22O5
- Molecular Weight
- 342.3910
- Inchikey
- RRIAXHHOQKFFCN-VRHQPAJFSA-N
- Inchi
- InChI=1S/C20H22O5/c1-18-6-3-7-20-14(18)4-8-19(2,25-17(20)24-16(18)22)15(20)10-13(21)12-5-9-23-11-12/h4-5,8-9,11,14-15,17H,3,6-7,10H2,1-2H3/t14-,15-,17?,18-,19-,20+/m0/s1
- Isomeric Smiles
- C[C@]12CCC[C@@]34[C@H]1C=C[C@@]([C@@H]3CC(=O)C5=COC=C5)(OC4OC2=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5030
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hypopurin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hypopurin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hypopurin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hypopurin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
枪刀药
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIANG DAO YAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Purple Hypoestes
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
817162-61-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
817162-61-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL484232
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL484232
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
枪刀药QIANG DAO YAOPurple Hypoestes817162-61-1CHEMBL484232
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029875
Npass
NPC276676
Tcmid
10910
Pub Chem
11221552
Tcmbank
TCMBANKIN048510
Etcm Ingredient
Hypopurin C
Itcmdb Generated
ITX-INGREDIENT-3AA8B02CFAE6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O5/c1-18-6-3-7-20-14(18)4-8-19(2,25-17(20)24-16(18)22)15(20)10-13(21)12-5-9-23-11-12/h4-5,8-9,11,14-15,17H,3,6-7,10H2,1-2H3/t14-,15-,17?,18-,19-,20+/m0/s1
Mol Wt
342.3910000000001
Mol Log P
3.503000000000002
In Ch Ikey
RRIAXHHOQKFFCN-VRHQPAJFSA-N
Tcm Name
枪刀药
Tcm Name2
QIANG DAO YAO
Mol2 Path
/TCM_database/2007_3d_all/10911.mol2
Reference
4783
Num Hdonors
0
Tcm Name En
Purple Hypoestes
Drug Likeness
0.478
Num Hacceptors
5
Isomeric Smiles
C[C@]12CCC[C@@]34[C@H]1C=C[C@@]([C@@H]3CC(=O)C5=COC=C5)(OC4OC2=O)C
Canonical Smiles
CC12CCCC34C1C=CC(C3CC(=O)C5=COC=C5)(OC4OC2=O)C
Herb Alias Names
CHEMBL484232817162-61-1
Molecular Weight
342.150
Molecular Formula
C20H22O5
Molecular Formula
C20H22O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.286
Quantitative Estimate Of Drug Likeness（Qed）
0.478