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
- 30230
- Core Entity Id
- 36786
- Source Entity Count
- 1
- Preferred Name
- Pleuropyrone a
- Name En
- Pubchem Id
- 135482359
- Smiles Canonical
- CC1=CC2=CC(=O)C=C(C2=C3C1=C(C=C(O3)C)O)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C21H22O9
- Molecular Weight
- 418.3980
- Inchikey
- BAZFNEQKHNFIGH-FKRBRYKNSA-N
- Inchi
- InChI=1S/C21H22O9/c1-8-3-10-5-11(23)6-13(16(10)20-15(8)12(24)4-9(2)28-20)29-21-19(27)18(26)17(25)14(7-22)30-21/h3-6,14,17-19,21-22,24-27H,7H2,1-2H3/t14-,17-,18+,19-,21-/m1/s1
- Isomeric Smiles
- CC1=CC2=CC(=O)C=C(C2=C3C1=C(C=C(O3)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.4473
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pleuropyrone A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pleuropyrone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pleuropyrone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
毛脉蓼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO MAI LIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
2,5-Dimethyl-8-hydroxynaphthopyrone-10-O-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Dimethyl-8-hydroxynaphthopyrone-10-O-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
696663-58-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
696663-58-8
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701037190
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701037190
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毛脉蓼MAO MAI LIAO2,5-Dimethyl-8-hydroxynaphthopyrone-10-O-beta-D-glucoside696663-58-8DTXSID701037190
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040250
Tcmid
17545
Pub Chem
135482359
Tcmbank
TCMBANKIN039174
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H22O9/c1-8-3-10-5-11(23)6-13(16(10)20-15(8)12(24)4-9(2)28-20)29-21-19(27)18(26)17(25)14(7-22)30-21/h3-6,14,17-19,21-22,24-27H,7H2,1-2H3/t14-,17-,18+,19-,21-/m1/s1
Mol Wt
418.3980000000001
Mol Log P
0.4473399999999997
In Ch Ikey
BAZFNEQKHNFIGH-FKRBRYKNSA-N
Tcm Name
毛脉蓼
Tcm Name2
MAO MAI LIAO
Mol2 Path
/TCM_database/2007_3d_all/17559.mol2
Reference
4402
Num Hdonors
5
Drug Likeness
0.382
Num Hacceptors
9
Isomeric Smiles
CC1=CC2=CC(=O)C=C(C2=C3C1=C(C=C(O3)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Canonical Smiles
CC1=CC2=CC(=O)C=C(C2=C3C1=C(C=C(O3)C)O)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
DTXSID7010371902,5-Dimethyl-8-hydroxynaphthopyrone-10-O-beta-D-glucoside696663-58-8
Molecular Weight
418.4 g/mol
Molecular Formula
C21H22O9
Num Rotatable Bonds
3