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
- 23386
- Core Entity Id
- 29177
- Source Entity Count
- 1
- Preferred Name
- Justalakonin
- Name En
- Pubchem Id
- 10984243
- Smiles Canonical
- COC1=C2COC(=O)C2=C(C3=CC4=C(C=C31)OCO4)C5=CC(=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O
- Molecular Formula
- C26H24O12
- Molecular Weight
- 528.4660
- Inchikey
- JOXKXRDADBEAPC-WQECCOASSA-N
- Inchi
- InChI=1S/C26H24O12/c1-33-24-12-6-17-16(35-9-36-17)5-11(12)19(20-13(24)8-34-25(20)32)10-2-3-14(28)15(4-10)37-26-23(31)22(30)21(29)18(7-27)38-26/h2-6,18,21-23,26-31H,7-9H2,1H3/t18-,21-,22+,23-,26-/m1/s1
- Isomeric Smiles
- COC1=C2COC(=O)C2=C(C3=CC4=C(C=C31)OCO4)C5=CC(=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.7988
- Num H Donors
- 5
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Justalakonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Justalakonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Justalakonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Justalakonin
Role
preferred
Source
TCMBank
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
Aliases
Additional names normalized into the restored final schema.
枪刀药QIANG DAO YAOPurple Hypoestes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031676
Npass
NPC24780
Tcmid
11972
Pub Chem
10984243
Tcmbank
TCMBANKIN048055
Etcm Ingredient
Justalakonin
Itcmdb Generated
ITX-INGREDIENT-412239987E8C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H24O12/c1-33-24-12-6-17-16(35-9-36-17)5-11(12)19(20-13(24)8-34-25(20)32)10-2-3-14(28)15(4-10)37-26-23(31)22(30)21(29)18(7-27)38-26/h2-6,18,21-23,26-31H,7-9H2,1H3/t18-,21-,22+,23-,26-/m1/s1
Mol Wt
528.4660000000002
Mol Log P
0.7987999999999997
In Ch Ikey
JOXKXRDADBEAPC-WQECCOASSA-N
Tcm Name
枪刀药
Tcm Name2
QIANG DAO YAO
Mol2 Path
/TCM_database/2007_3d_all/11975.mol2
Reference
4712
Num Hdonors
5
Tcm Name En
Purple Hypoestes
Drug Likeness
0.295
Num Hacceptors
12
Isomeric Smiles
COC1=C2COC(=O)C2=C(C3=CC4=C(C=C31)OCO4)C5=CC(=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Canonical Smiles
COC1=C2COC(=O)C2=C(C3=CC4=C(C=C31)OCO4)C5=CC(=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O
Molecular Weight
528.130
Molecular Weight
528.5 g/mol
Molecular Formula
C26H24O12
Molecular Formula
C26H24O12
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.295