Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23385
- Core Entity Id
- 29176
- Source Entity Count
- 1
- Preferred Name
- Juspurpurin
- Name En
- Pubchem Id
- 11049720
- Smiles Canonical
- C1C(=C(C(=O)O1)C(C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)COC6C(C(C(C(O6)CO)O)O)O
- Molecular Formula
- C26H26O12
- Molecular Weight
- 530.4820
- Inchikey
- XPQQZWSBYLVWQT-BFEIJTHESA-N
- Inchi
- InChI=1S/C26H26O12/c27-7-19-22(28)23(29)24(30)26(38-19)33-9-14-8-32-25(31)21(14)20(12-1-3-15-17(5-12)36-10-34-15)13-2-4-16-18(6-13)37-11-35-16/h1-6,19-20,22-24,26-30H,7-11H2/t19-,22-,23+,24-,26-/m1/s1
- Isomeric Smiles
- C1C(=C(C(=O)O1)C(C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0542
- Num H Donors
- 4
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Juspurpurin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Juspurpurin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Juspurpurin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Juspurpurin
Role
preferred
Source
ETCM_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
4-(bis(1,3-benzodioxol-5-yl)methyl)-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[bis(1,3-benzodioxol-5-yl)methyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
602331-38-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
602331-38-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Juspurpudin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
枪刀药QIANG DAO YAOPurple Hypoestes4-(bis(1,3-benzodioxol-5-yl)methyl)-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-2H-furan-5-one4-[bis(1,3-benzodioxol-5-yl)methyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2H-furan-5-one602331-38-4Juspurpudin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031675HBIN031674
Npass
NPC153404
Tcmid
1197136939
Pub Chem
11049720
Tcmbank
TCMBANKIN006894TCMBANKIN058462
Etcm Ingredient
Juspurpurin
Itcmdb Generated
ITX-INGREDIENT-3F4F4670D9E4ITX-INGREDIENT-BB986D2EB4D9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H26O12/c27-7-19-22(28)23(29)24(30)26(38-19)33-9-14-8-32-25(31)21(14)20(12-1-3-15-17(5-12)36-10-34-15)13-2-4-16-18(6-13)37-11-35-16/h1-6,19-20,22-24,26-30H,7-11H2/t19-,22-,23+,24-,26-/m1/s1
Mol Wt
530.4820000000003
Smiles
C1C(=C(C(=O)O1)C(C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)COC6C(C(C(C(O6)CO)O)O)O
Mol Log P
-0.05420000000000097
In Ch Ikey
XPQQZWSBYLVWQT-BFEIJTHESA-N
Tcm Name
枪刀药
Tcm Name2
QIANG DAO YAO
Mol2 Path
/TCM_database/2007_3d_all/11974.mol2
Reference
4712
Num Hdonors
4
Tcm Name En
Purple Hypoestes
Drug Likeness
0.354
Num Hacceptors
12
Isomeric Smiles
C1C(=C(C(=O)O1)C(C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Canonical Smiles
C1C(=C(C(=O)O1)C(C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)COC6C(C(C(C(O6)CO)O)O)O
Herb Alias Names
4-[bis(1,3-benzodioxol-5-yl)methyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2H-furan-5-one4-(bis(1,3-benzodioxol-5-yl)methyl)-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-2H-furan-5-one602331-38-4
Molecular Weight
530.140
Molecular Weight
530.5 g/mol
Molecular Formula
C26H26O12
Molecular Formula
C26H26O12
Molecular Formula
C26H26O12
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.225
Quantitative Estimate Of Drug Likeness（Qed）
0.293