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: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23390
- Core Entity Id
- 29181
- Source Entity Count
- 1
- Preferred Name
- Justicidine e
- Name En
- Pubchem Id
- 363128
- Smiles Canonical
- C1C2=C(C=C3C=C4C(=CC3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)O1
- Molecular Formula
- C20H12O6
- Molecular Weight
- 348.3100
- Inchikey
- VSMWRDYVLPCABE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H12O6/c21-20-13-3-11-5-17-18(26-9-25-17)6-12(11)19(14(13)7-22-20)10-1-2-15-16(4-10)24-8-23-15/h1-6H,7-9H2
- Isomeric Smiles
- C1C2=C(C=C3C=C4C(=CC3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)O1
- Cas Id
- Ob Score
- Mol Logp
- 3.6346
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Justicidine E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Justicidine E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Justicidine e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Justicidine e
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
27792-97-8
Role
alias
Source
HERB_v2
Preferred
No
Name
27792-97-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
B41555M19R
Role
alias
Source
HERB_v2
Preferred
No
Name
B41555M19R
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL304236
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL304236
Role
alias
Source
HERB_v2
Preferred
No
Name
Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 9-(1,3-benzodioxol-5-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 9-(1,3-benzodioxol-5-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
JUSTICIDIN E
Role
alias
Source
HERB_v2
Preferred
No
Name
JUSTICIDIN E
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 309692
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC309692
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-B41555M19R
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-B41555M19R
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
枪刀药QIANG DAO YAOPurple Hypoestes27792-97-8B41555M19RCHEMBL304236Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 9-(1,3-benzodioxol-5-yl)-JUSTICIDIN ENSC 309692NSC309692UNII-B41555M19R
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031681
Npass
NPC24193
Tcmid
11978
Pub Chem
363128
Tcmbank
TCMBANKIN042445
Etcm Ingredient
Justicidine E
Itcmdb Generated
ITX-INGREDIENT-4470BBB01E50
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H12O6/c21-20-13-3-11-5-17-18(26-9-25-17)6-12(11)19(14(13)7-22-20)10-1-2-15-16(4-10)24-8-23-15/h1-6H,7-9H2
Mol Wt
348.3100000000001
Mol Log P
3.634600000000002
In Ch Ikey
VSMWRDYVLPCABE-UHFFFAOYSA-N
Tcm Name
枪刀药
Tcm Name2
QIANG DAO YAO
Mol2 Path
/TCM_database/2007_3d_all/11981.mol2
Reference
4783
Num Hdonors
0
Tcm Name En
Purple Hypoestes
Drug Likeness
0.626
Num Hacceptors
6
Isomeric Smiles
C1C2=C(C=C3C=C4C(=CC3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)O1
Canonical Smiles
C1C2=C(C=C3C=C4C(=CC3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)O1
Herb Alias Names
JUSTICIDIN E27792-97-8Justicidin-ENSC309692UNII-B41555M19RB41555M19RNSC 309692CHEMBL304236Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 9-(1,3-benzodioxol-5-yl)-NSC-309692
Molecular Weight
348.060
Molecular Formula
C20H12O6
Molecular Formula
C20H12O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.878
Quantitative Estimate Of Drug Likeness（Qed）
0.626