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
- 21921
- Core Entity Id
- 27550
- Source Entity Count
- 1
- Preferred Name
- Hypopurin b
- Name En
- Pubchem Id
- 11393708
- Smiles Canonical
- CC1=CC2C3C4(CCCC3(C1CC(=O)C5=COC=C5)C(O2)OC4=O)C
- Molecular Formula
- C20H22O5
- Molecular Weight
- 342.3910
- Inchikey
- WRANWQZSRYWETI-OGBBPFAWSA-N
- Inchi
- InChI=1S/C20H22O5/c1-11-8-15-16-19(2)5-3-6-20(16,18(24-15)25-17(19)22)13(11)9-14(21)12-4-7-23-10-12/h4,7-8,10,13,15-16,18H,3,5-6,9H2,1-2H3/t13-,15+,16-,18?,19-,20-/m0/s1
- Isomeric Smiles
- CC1=C[C@@H]2[C@H]3[C@@]4(CCC[C@@]3([C@H]1CC(=O)C5=COC=C5)C(O2)OC4=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 B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hypopurin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hypopurin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hypopurin b
Role
preferred
Source
itcmdb_public
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
817162-60-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
817162-60-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL484231
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL484231
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
枪刀药QIANG DAO YAOPurple Hypoestes817162-60-0CHEMBL484231
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029874
Npass
NPC10088
Tcmid
10909
Pub Chem
11393708
Tcmbank
TCMBANKIN046327
Etcm Ingredient
Hypopurin B
Itcmdb Generated
ITX-INGREDIENT-D16ED9C8DBDC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O5/c1-11-8-15-16-19(2)5-3-6-20(16,18(24-15)25-17(19)22)13(11)9-14(21)12-4-7-23-10-12/h4,7-8,10,13,15-16,18H,3,5-6,9H2,1-2H3/t13-,15+,16-,18?,19-,20-/m0/s1
Mol Wt
342.3910000000001
Mol Log P
3.503000000000002
In Ch Ikey
WRANWQZSRYWETI-OGBBPFAWSA-N
Tcm Name
枪刀药
Tcm Name2
QIANG DAO YAO
Mol2 Path
/TCM_database/2007_3d_all/10910.mol2
Reference
4783
Num Hdonors
0
Tcm Name En
Purple Hypoestes
Drug Likeness
0.478
Num Hacceptors
5
Isomeric Smiles
CC1=C[C@@H]2[C@H]3[C@@]4(CCC[C@@]3([C@H]1CC(=O)C5=COC=C5)C(O2)OC4=O)C
Canonical Smiles
CC1=CC2C3C4(CCCC3(C1CC(=O)C5=COC=C5)C(O2)OC4=O)C
Herb Alias Names
CHEMBL484231817162-60-0
Molecular Weight
342.150
Molecular Formula
C20H22O5
Molecular Formula
C20H22O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.398
Quantitative Estimate Of Drug Likeness（Qed）
0.478