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
- 31101
- Core Entity Id
- 37755
- Source Entity Count
- 1
- Preferred Name
- Purpuracenin
- Name En
- Pubchem Id
- 340131
- Smiles Canonical
- COC1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC)OC
- Molecular Formula
- C23H26O10
- Molecular Weight
- 462.4510
- Inchikey
- DWKFMLSGCLXYER-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H26O10/c1-25-12-10-14(27-3)13(26-2)9-11(12)17-20(29-5)16(24)15-18(28-4)21(30-6)23(32-8)22(31-7)19(15)33-17/h9-10H,1-8H3
- Isomeric Smiles
- COC1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.5288
- Num H Donors
- 0
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Purpuracenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Purpuracenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Purpuracenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Purpuracenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
紫番荔枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI FAN LI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Soncoya
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,5,6,7,8,2',4',5'-Octamethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,6,7,8,2',4',5'-Octamethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,6,7,8-Pentamethoxy-2-(2,4,5-trimethoxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,6,7,8-Pentamethoxy-2-(2,4,5-trimethoxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,6,7,8-pentamethoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,6,7,8-pentamethoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
79105-52-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
79105-52-5
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID40272204
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID40272204
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80321083
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80321083
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12113386
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12113386
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-369868
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC369868
Role
alias
Source
HERB_v2
Preferred
No
Name
PURPURASCENIN
Role
alias
Source
HERB_v2
Preferred
No
Name
PURPURASCENIN
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
紫番荔枝ZI FAN LI ZHISoncoya3,5,6,7,8,2',4',5'-Octamethoxyflavone3,5,6,7,8-Pentamethoxy-2-(2,4,5-trimethoxyphenyl)-4H-chromen-4-one3,5,6,7,8-pentamethoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one79105-52-5DTXCID40272204DTXSID80321083LMPK12113386NSC-369868NSC369868PURPURASCENIN
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041311
Tcmid
18197
Pub Chem
340131
Tcmbank
TCMBANKIN049071
Etcm Ingredient
Purpuracenin
Itcmdb Generated
ITX-INGREDIENT-743CE62898AB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H26O10/c1-25-12-10-14(27-3)13(26-2)9-11(12)17-20(29-5)16(24)15-18(28-4)21(30-6)23(32-8)22(31-7)19(15)33-17/h9-10H,1-8H3
Mol Wt
462.4510000000002
Mol Log P
3.528800000000001
In Ch Ikey
DWKFMLSGCLXYER-UHFFFAOYSA-N
Tcm Name
紫番荔枝
Tcm Name2
ZI FAN LI ZHI
Mol2 Path
/TCM_database/2007_3d_all/18211.mol2
Reference
3748
Num Hdonors
0
Tcm Name En
Soncoya
Drug Likeness
0.469
Num Hacceptors
10
Isomeric Smiles
COC1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC)OC
Canonical Smiles
COC1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC)OC
Herb Alias Names
PURPURASCENIN79105-52-53,5,6,7,8,2',4',5'-OctamethoxyflavoneDTXSID803210833,5,6,7,8-Pentamethoxy-2-(2,4,5-trimethoxyphenyl)-4H-chromen-4-one3,5,6,7,8-pentamethoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-oneNSC369868DTXCID40272204LMPK12113386NSC-369868
Molecular Weight
638.480
Molecular Formula
C37H66O8
Molecular Formula
C23H26O10
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.906
Quantitative Estimate Of Drug Likeness（Qed）
0.070